[ CAS No. 700-38-9 ] {[proInfo.proName]}

Name: 700-38-9|5-Methyl-2-nitrophenol|98%
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SKU: A194739
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Quality Control of [ 700-38-9 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 700-38-9 ]

Product Details of [ 700-38-9 ]

CAS No. :	700-38-9	MDL No. :	MFCD00007111
Formula :	C₇H₇NO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NQXUSSVLFOBRSE-UHFFFAOYSA-N
M.W :	153.14	Pubchem ID :	12788
Synonyms :

Calculated chemistry of [ 700-38-9 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.25
TPSA :	66.05 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.98
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	-0.36
Consensus Log Po/w :	1.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.401 mg/ml ; 0.00262 mol/l
Class :	Soluble
Log S (Ali) :	-3.34
Solubility :	0.0708 mg/ml ; 0.000462 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.57
Solubility :	4.08 mg/ml ; 0.0267 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Safety of [ 700-38-9 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P273-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330	UN#:	2446
Hazard Statements:	H301-H315-H319-H412	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 700-38-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 700-38-9 ]
Downstream synthetic route of [ 700-38-9 ]

[ 700-38-9 ] Synthesis Path-Upstream 1~9

1
[ 700-38-9 ]
[ 2835-98-5 ]

Yield	Reaction Conditions	Operation in experiment
100%	With hydrogen In methanol at 23℃; for 5 h;	To a solution of 5-methyl-2-nitrophenol (1.0 g, 6.53 mmol) in methanol (10 mL) at 23° C. was added Pd/C (10 wt percent, 400 mg), and the reaction mixture was deoxygenated under vacuum, then purged with hydrogen in a balloon. After stirring for 5 h, the reaction mixture was filtered through a pad of Celite and the Celite pad was rinsed with methanol (100 mL). The filtrate was concentrated in vacuo to yield 2-amino-5-methylphenol (801 mg, 100percent).

Reference： [1] Patent: US2006/211603, 2006, A1, . Location in patent: Page/Page column 69
[2] Advanced Synthesis and Catalysis, 2013, vol. 355, # 5, p. 907 - 911
[3] Journal of Heterocyclic Chemistry, 1982, vol. 19, # 6, p. 1545 - 1547
[4] Synthesis, 2001, # 1, p. 81 - 84
[5] Justus Liebigs Annalen der Chemie, 1902, vol. 322, p. 18
[6] Journal of the American Chemical Society, 1930, vol. 52, p. 3978,3982
[7] Journal of the American Chemical Society, 1933, vol. 55, p. 3879,3882
[8] Chemische Berichte, 1921, vol. 54, p. 2496
[9] Chemische Berichte, 1921, vol. 54, p. 1315
[10] Gazzetta Chimica Italiana, 1969, vol. 99, p. 397 - 410
[11] Journal of Organic Chemistry, 1989, vol. 54, # 15, p. 3740 - 3744

2
[ 700-38-9 ]
[ 14847-51-9 ]

Reference： [1] Journal of the American Chemical Society, 1933, vol. 55, p. 3879,3882

3
[ 700-38-9 ]
[ 63762-79-8 ]

Reference： [1] Journal of Medicinal Chemistry, 1979, vol. 22, # 1, p. 63 - 69

4
[ 700-38-9 ]
[ 182500-28-3 ]

Yield	Reaction Conditions	Operation in experiment
99%	at 0 - 20℃; for 2.5 h;	To a stirred solution of 5-methyl-2-nitrophenol (6.0 g, 39.2 mmol) in acetic acid (60 mL) was added a solution of bromine (4.04 mL, 78 mmol) in acetic acid (10 mL) at 0° C. over a period of 30 min. The resulting mixture was stirred at room temperature for 2 h. The solvent was then evaporated under reduced pressure and the residue was diluted with ethyl acetate (300 mL). The resulting organic layer was washed with saturated solution of sodium thiosulphate (2×50 mL), water (50 mL) and brine (50 mL). The organic layer was then dried (Na₂SO₄) and filtered. The filtrate was rotary evaporated to afford 9.0 g (99percent) of the title product as a yellow solid. ¹HNMR (400 MHz, CDCl3) δ 10.46 (s, 1H), 8.29 (s, 1H), 7.08 (s, 1H), 2.46 (s, 3H); GC-MS (m/z) 232, 234 [M⁺. Br^{79, 81}].

Reference： [1] Patent: US2016/145268, 2016, A1, . Location in patent: Paragraph 0238
[2] Journal of the American Chemical Society, 1914, vol. 36, p. 1509
[3] Journal of the Chemical Society, 1914, vol. 105, p. 1891
[4] Journal of the American Chemical Society, 1914, vol. 36, p. 1509
[5] Journal of the American Chemical Society, 1922, vol. 44, p. 1794 Anm.7[6] Journal of the American Chemical Society, 1924, vol. 46, p. 2312

5
[ 700-38-9 ]
[ 7726-95-6 ]
[ 64-19-7 ]
[ 182500-28-3 ]

Reference： [1] Journal of the Chemical Society, 1914, vol. 105, p. 1891

6
[ 700-38-9 ]
[ 578-46-1 ]

Reference： [1] Helvetica Chimica Acta, 1935, vol. 18, p. 1343,1347, 1348

7
[ 700-38-9 ]
[ 5081-36-7 ]

Reference： [1] Journal of Organic Chemistry, 1980, vol. 45, # 11, p. 2243 - 2246

8
[ 700-38-9 ]
[ 848358-81-6 ]

Reference： [1] Journal of the American Chemical Society, 1914, vol. 36, p. 1509
[2] Patent: US2016/145268, 2016, A1,

9
[ 700-38-9 ]
[ 73368-41-9 ]

Reference： [1] Journal of Organic Chemistry, 1980, vol. 45, # 11, p. 2243 - 2246

[ 700-38-9 ] Synthesis Path-Downstream 1~57

1
[ 186581-53-3 ]
[ 700-38-9 ]
[ 38512-82-2 ]

Yield	Reaction Conditions	Operation in experiment
57%		3-methoxy-4-amino-phenylaIanine was synthesized according to the method in FlG. 12.

Reference： [1]Patent: WO2007/70659,2007,A2 .Location in patent: Page/Page column 172; 12/40
[2]Helvetica Chimica Acta,1935,vol. 18,p. 1343,1347, 1348
[3]Magnetic Resonance in Chemistry,1992,vol. 30,p. 497 - 499

2
[ 50-00-0 ]
[ 700-38-9 ]
[ 6623-41-2 ]
[ 23363-74-8 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; water Hydrieren des Reaktionsprodukts an Palladium/Kohle in Aethanol;

Reference： [1]Matsukawa; Matsuno; Shirakawa [Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan, 1943, vol. 63, p. 1,4][Chem.Abstr., 1950, p. 7255]

3
[ 700-38-9 ]
[ 619-14-7 ]

Yield	Reaction Conditions	Operation in experiment
	With dihydrogen peroxide; In ethanol; at 60℃; under 9000.9 Torr; for 2h;	(1mol) of m-cresol, 0.4mol of lithium metal and 700mL of concentrated sulfuric acid were added to the reaction kettle. The mixture was stirred at 40 C and 400mL of concentrated nitric acid was added dropwise. After completion of the dropwise addition,The resulting 5-methyl-2-nitrophenol was dissolved in 2.5 L of absolute ethanol and added to the reaction kettle. The temperature was maintained at 60 C, After dropping 1.5mol of H2O2, stirring at 50rpm, the pressure was controlled at 1.2Mpa. After 2 hours of continuous reaction, anhydrous ethanol and H2O2 were removed. After evaporation of impurities by steam, the yellow crystals were precipitated and dried to give the desired product 3 -hydroxy-4-nitrobenzoic acid.The purity of the obtained 3-hydroxy-4-nitrobenzoic acid was 94.7% and the yield was 95.3%.

Reference： [1]Journal of the Chemical Society,1924,vol. 125,p. 1057
[2]Patent: CN105669462,2016,A .Location in patent: Paragraph 0029; 0030

4
[ 700-38-9 ]
[ 182500-28-3 ]

Yield	Reaction Conditions	Operation in experiment
99%	With bromine; acetic acid; at 0 - 20℃; for 2.5h;	To a stirred solution of 5-methyl-2-nitrophenol (6.0 g, 39.2 mmol) in acetic acid (60 mL) was added a solution of bromine (4.04 mL, 78 mmol) in acetic acid (10 mL) at 0 C. over a period of 30 min. The resulting mixture was stirred at room temperature for 2 h. The solvent was then evaporated under reduced pressure and the residue was diluted with ethyl acetate (300 mL). The resulting organic layer was washed with saturated solution of sodium thiosulphate (2×50 mL), water (50 mL) and brine (50 mL). The organic layer was then dried (Na2SO4) and filtered. The filtrate was rotary evaporated to afford 9.0 g (99%) of the title product as a yellow solid. 1HNMR (400 MHz, CDCl3) delta 10.46 (s, 1H), 8.29 (s, 1H), 7.08 (s, 1H), 2.46 (s, 3H); GC-MS (m/z) 232, 234 [M+. Br79, 81].

Reference： [1]Patent: US2016/145268,2016,A1 .Location in patent: Paragraph 0238
[2]Journal of the American Chemical Society,1914,vol. 36,p. 1509
[3]Journal of the American Chemical Society,1914,vol. 36,p. 1509

5
[ 700-38-9 ]
[ 2835-98-5 ]

Yield	Reaction Conditions	Operation in experiment
100%	With hydrogen;palladium 10% on activated carbon; In methanol; at 23℃; for 5h;	To a solution of 5-methyl-2-nitrophenol (1.0 g, 6.53 mmol) in methanol (10 mL) at 23 C. was added Pd/C (10 wt %, 400 mg), and the reaction mixture was deoxygenated under vacuum, then purged with hydrogen in a balloon. After stirring for 5 h, the reaction mixture was filtered through a pad of Celite and the Celite pad was rinsed with methanol (100 mL). The filtrate was concentrated in vacuo to yield 2-amino-5-methylphenol (801 mg, 100%).

Reference： [1]Patent: US2006/211603,2006,A1 .Location in patent: Page/Page column 69
[2]Advanced Synthesis and Catalysis,2013,vol. 355,p. 907 - 911
[3]Journal of Heterocyclic Chemistry,1982,vol. 19,p. 1545 - 1547
[4]Synthesis,2001,p. 81 - 84
[5]Justus Liebigs Annalen der Chemie,1902,vol. 322,p. 18
[6]Journal of the American Chemical Society,1930,vol. 52,p. 3978,3982
[7]Journal of the American Chemical Society,1933,vol. 55,p. 3879,3882
[8]Chemische Berichte,1921,vol. 54,p. 2496
[9]Gazzetta Chimica Italiana,1969,vol. 99,p. 397 - 410
[10]Journal of Organic Chemistry,1989,vol. 54,p. 3740 - 3744

6
[ 108-39-4 ]
[ 700-38-9 ]

Yield	Reaction Conditions	Operation in experiment
80%	With nitric acid; vanadia; silica gel; at 150℃; for 0.025h;Microwave irradiation;Catalytic behavior;	General procedure: The microwave (MW) reactor used was of CEM make, which was equipped with temperature, pressure, and MW power control units. An oven-dried MW vial was charged with a mixture containing aromatic compound, V2O5 (9 mg, 0.005 mmol) and 69% HNO3 (0.063 mL, 1 mmol) and silica gel slurry, and irradiated in a MW (power input 140 W) at 150 C for few minutes. After completion of the reaction, as as certained by TLC, the reaction mixture was treated with sodium bicarbonate; the organic layer was diluted with dichloromethane (DCM) and separated from aqueous layer. The crude product mixture was purified with ethyl acetate DCM mixture. The purity was checked with TLC. The products were identified by characteristic spectroscopic data.
80%	With 2-chloro-1-methyl-pyridinium iodide; water; silica gel; sodium nitrite; In hexane; at 20℃; for 4h;	General procedure: A suspension of aromatic compound (1 mmol), Mukaiyama reagent (0.510 g, 2 mmol), NaNO2 (0.207 g, 3mmol) and wet SiO2 (50% w/w, 0.4 g) in n-hexane (7 mL)was magnetically stirred at room temperature. After completion of the reaction (0.5-7 h), the reaction mixture was filtered;the residue was washed with n-hexane (20 mL). Filtrate was dried (Anhydrous Na2SO4). Evaporation of the solvent and chromatography on a short silica gel column usingn-hexane/ethyl acetate (4/1) as eluent gave corresponding aromatic nitro compound in 65% - 92% yields (Table 1, entries1-12).The products were identified by comparison of their physical and spectral data with literature [10, 14, 16,33-37].
	With sulfuric acid; nitric acid; lithium; at 40℃; for 2h;	(1mol) of m-cresol, 0.4mol of lithium metal and 700mL of concentrated sulfuric acid were added to the reaction kettle. The mixture was stirred at 40 C and 400mL of concentrated nitric acid was added dropwise. After completion of the dropwise addition,The resulting 5-methyl-2-nitrophenol was dissolved in 2.5 L of absolute ethanol and added to the reaction kettle. The temperature was maintained at 60 C, After dropping 1.5mol of H2O2, stirring at 50rpm, the pressure was controlled at 1.2Mpa. After 2 hours of continuous reaction, anhydrous ethanol and H2O2 were removed. After evaporation of impurities by steam, the yellow crystals were precipitated and dried to give the desired product 3 -hydroxy-4-nitrobenzoic acid.The purity of the obtained 3-hydroxy-4-nitrobenzoic acid was 94.7% and the yield was 95.3%.

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 4933 - 4935
[2]Synthesis and Reactivity in Inorganic, Metal-Organic, and Nano-Metal Chemistry,2014,vol. 44,p. 921 - 926
[3]Letters in Organic Chemistry,2015,vol. 12,p. 136 - 140
[4]Chinese Chemical Letters,2010,vol. 21,p. 403 - 406
[5]Synthetic Communications,2011,vol. 41,p. 2985 - 2992
[6]Synthetic Communications,2007,vol. 37,p. 2225 - 2230
[7]Collection of Czechoslovak Chemical Communications,1980,vol. 45,p. 3160 - 3165
[8]Journal of Heterocyclic Chemistry,2013,vol. 50,p. 91 - 98
[9]Monatshefte fur Chemie,1936,vol. 68,p. 251,258
[10]Gazzetta Chimica Italiana,1937,vol. 67,p. 621,623
[11]Gazzetta Chimica Italiana,1937,vol. 67,p. 621,623
[12]Journal of the American Pharmaceutical Association (1912),1934,vol. 23,p. 536,537
[13]Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan,1934,vol. 54,p. 829,833
Chemisches Zentralblatt,1935,vol. 106,p. 698
[14]Roczniki Chemii,1930,vol. 10,p. 761,765,771
Chemisches Zentralblatt,1931,vol. 102,p. 1427
[15]Journal of the Chemical Society,1923,vol. 123,p. 1272
[16]Journal of the Chemical Society,1924,vol. 125,p. 313
[17]Journal of the American Chemical Society,1962,vol. 84,p. 946 - 949
[18]Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical,1977,vol. 15A,p. 936 - 937
[19]Bioorganic and Medicinal Chemistry Letters,2011,vol. 21,p. 6842 - 6851
[20]Patent: CN105669462,2016,A .Location in patent: Paragraph 0029; 0030

7
[ 108-39-4 ]
[ 700-38-9 ]
[ 2581-34-2 ]

Yield	Reaction Conditions	Operation in experiment
87%; 5%	With silica supported Al(NO3)3*9H2O; In acetone; at 20℃; for 0.416667h;	General procedure: To a solution of phenol (1 mmol) in acetone (5 mL) wasadded silica supported Al(NO3)3·9H2O (1 mmol) and theresulting mixture stirred at room temperature. After completionof the reaction, as indicated by TLC, the reaction masswas filtered and the residue (silica) was washed with ethylacetate (2 5 mL). The filtrate and the washing were collectivelyconcentrated under reduced pressure, and the crudecompound was purified by column chromatography oversilica gel (100-200 mesh) to afford the pure ortho-nitro phenol(95%) and para- nitro phenol (3%).
34%; 63%	With 3-(ethoxycarbonyl)-1-(5-methyl-5-(nitrosooxy)hexyl)pyridin-1-ium bis(trifluoromethanesulfonyl)imide; at 20℃; for 2h;Ionic liquid;	General procedure: To a Schlenk tube were added arene (1 mmol) and TS-N-IL (1.3 mmol). Then the tube was stirred at room temperature under air for the indicated time until complete consumption of starting material as monitored by TLC analysis. After the reaction was finished, the reaction mixture was extracted with ethyl acetate (3 20 mL). The combined extracts were washed with aqueous NaHCO3, dried over anhydrous Na2SO4 and evaporated in a rotary evaporator under reduced pressure. The crude product was purified by filtration through a column chromatography on silica gel employing ethyl acetate-hexane mixture to afford the desired product. The purity of the compound was confirmed by NMR and mass analysis, vide infra.

Reference： [1]Letters in Organic Chemistry,2015,vol. 12,p. 129 - 135
[2]International Journal of Chemical Kinetics,2016,vol. 48,p. 171 - 196
[3]Tetrahedron Letters,2019
[4]European Journal of Organic Chemistry,2005,p. 2379 - 2384
[5]Advanced Synthesis and Catalysis,2003,vol. 345,p. 1197 - 1202
[6]Journal of Organic Chemistry,2005,vol. 70,p. 9071 - 9073
[7]Bulletin des Societes Chimiques Belges,1984,vol. 93,p. 961 - 972
[8]Justus Liebigs Annalen der Chemie,1890,vol. 259,p. 214
[9]Chemische Berichte,1907,vol. 40,p. 4319
[10]Journal of Organic Chemistry,1995,vol. 60,p. 3445 - 3447
[11]Justus Liebigs Annalen der Chemie,1890,vol. 259,p. 214
[12]Synthetic Communications,2013,vol. 43,p. 2672 - 2677

8
[ 700-38-9 ]
[ 77-78-1 ]
[ 38512-82-2 ]

Reference： [1]Journal of Organic Chemistry,1980,vol. 45,p. 2243 - 2246
[2]Chemistry - A European Journal,2003,vol. 9,p. 5971 - 5977
[3]Journal of the Chemical Society,1923,vol. 123,p. 2989
Journal of the Chemical Society,1924,vol. 125,p. 1305

9
[ 700-38-9 ]
[ 74-88-4 ]
[ 38512-82-2 ]

Yield	Reaction Conditions	Operation in experiment
7.7 g	With potassium carbonate; In acetone; for 5h;Reflux;	7.5g of 5-methyl-2-nitrophenol and 10.2g of potassium carbonate were suspended in 80 ml of acetone, and then 8.3g of methyl iodide was added. After heating and refluxing for 5 hours, the heating was stopped, and diatomite was used to filter the insoluble. The filtrate was evaperated to dryness in vacuo to give 7.7g of orange crystals which were directly used in the next step. 1H NMR (300 MHz, DMSO-d6) delta 7.76 (d, J = 8.2 Hz,1H), 6.86 (s, 1H), 6.79 (d, J = 8.2 Hz, 1H), 3.92 (s, 3H), 2.39 (s, 3H).

Reference： [1]European Journal of Organic Chemistry,2009,p. 4614 - 4621
[2]Journal of Heterocyclic Chemistry,2013,vol. 50,p. 91 - 98
[3]Journal of the Chemical Society,1928,p. 198,199
Journal of the Chemical Society,1931,p. 1274,1277
[4]Journal of Medicinal Chemistry,1979,vol. 22,p. 63 - 69
[5]Journal of Medicinal Chemistry,1997,vol. 40,p. 2674 - 2687
[6]Synlett,2006,p. 2375 - 2378
[7]Patent: EP3486244,2019,A1 .Location in patent: Paragraph 0112; 0113; 0114

10
[ 99-87-6 ]
[ 700-38-9 ]
[ 99-99-0 ]
[ 121-14-2 ]
[ 943-15-7 ]
[ 35480-94-5 ]
[ 122-00-9 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions II,1980,p. 1606 - 1616

11
[ 108-39-4 ]
[ 700-38-9 ]
[ 2581-34-2 ]
[ 4920-77-8 ]

Reference： [1]Tetrahedron,2005,vol. 61,p. 10861 - 10867
[2]Tetrahedron,2005,vol. 61,p. 10861 - 10867
[3]Tetrahedron,1999,vol. 55,p. 6733 - 6738
[4]Tetrahedron,1989,vol. 45,p. 1415 - 1422
[5]Journal of the Chinese Chemical Society,2005,vol. 52,p. 581 - 588
[6]Tetrahedron,1999,vol. 55,p. 6733 - 6738

12
[ 563-04-2 ]
[ 700-38-9 ]

Yield	Reaction Conditions	Operation in experiment
	(i) H₂SO₄, (ii) HNO₃, H₂SO₄; Multistep reaction;

Reference： [1]Sasaki,M. et al. [Bulletin of the Chemical Society of Japan, 1977, vol. 50, p. 276 - 279]

13
[ 700-38-9 ]
[ 100-39-0 ]
[ 104102-98-9 ]

Yield	Reaction Conditions	Operation in experiment
92%	With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 3h;	To a suspension of 5-methyl-2-nitrophenol (15 g, 98 mmol) and K2C03 (27 g, 19.6 mmol) in DMF (150 ml_) was added benzyl bromide (23.4 g, 13.7 mmol). After stirred at r.t. for 3hr, the resulting mixture was filtered and the filtrate was partitioned between water and EtOAc. The layers were separated and the organic layer was washed with brine, dried over Na2S04, filtered and concentrated under reduced pressure to give the crude product which was triturated with petroleum ether to afford the title compound (22 g, 92% yield) as a white solid. LCMS (ES-) (m/z): 242.0 (M-1 ).

Reference： [1]Patent: WO2018/20357,2018,A1 .Location in patent: Page/Page column 103
[2]Tetrahedron Letters,1999,vol. 40,p. 341 - 344
[3]Tetrahedron,2000,vol. 56,p. 7163 - 7171

14
[ 700-38-9 ]
[ 7726-95-6 ]
[ 64-19-7 ]
[ 182500-28-3 ]

Reference： [1]Journal of the Chemical Society,1914,vol. 105,p. 1891

15
[ 700-38-9 ]
[ 18800-37-8 ]
[ 96315-08-1 ]

Reference： [1]Chemical Communications,2009,p. 3883 - 3885
[2]Bioorganic and Medicinal Chemistry Letters,2000,vol. 10,p. 1515 - 1518
[3]Angewandte Chemie - International Edition,2006,vol. 45,p. 5472 - 5474

16
[ 700-38-9 ]
[ 106-93-4 ]
[ 96315-07-0 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In water; butanone;	Preparation 5 5-Methyl-2-nitrophenyl 2'-bromoethyl ether STR63 <strong>[700-38-9]5-Methyl-2-nitrophenol</strong> (5.0 g) and potassium carbonate (4.6 g) in butanone (100 ml) were stirred together at room temperature for 0.5 hours. 1,2-Dibromoethane (3.1 g) was then added and the mixture stirred at reflux for 2 days. After evaporation to dryness, distilled water was added and the mixture was extracted three times with methylene chloride. The combined organic liquors were washed with water, dried over magnesium sulphate, filtered and evaporated to give a yellow solid which was removed by filtration and the solution was evaporated to low bulk giving the title compound as colourless crystals, m.p. 48-49, used in Example 10.
	With potassium carbonate; In N,N-dimethyl-formamide; at 120℃; for 1h;	Example 1 Synthesis of K5. 122.5 g (800 mmol) 5-methyl-2-nitrophenol (K4), 751.0 g (4000 mmol) 1,2-dibromoethane, 110.7 g (800 mmol) K2CO3 were suspended in 400 mL anhydrous DMF. Heated at 120 C. for 1 hour, cooled, and most of the liquid was evaporated. The residue was dissolved in 1 L CHCl3 and 1 L water. The organic layer washed with 21 1.8% NaOH until the aqueous layer became pale yellow. The organic layer was dried over Na2SO4. Filtered and the solvent was evaporated to give ~240 g oil. The oil was triturated with 240 mL boiling methanol and allowed to sit for 2 hours. The resulting precipitate was filtered and washed with 2100 mL cold methanol, dried at room temperature for 18 h to afford 103.4 g off-white crystal with a melting point 45-47 C. H1NMR (300 MHz, CDCl3) delta (ppm): 2.40 (s, 3H, Ar-CH3), 3.65 (t, 2H, CH2Br), 4.30 (t, 2H, ArOCH2), 6.85-7.75 (m, 3H, Ar-H). Anal. Calcd for C9H10BrNO3: C, 41.56; H, 3.88; N, 5.39. Found: C, 41.96; H, 3.92; N, 5.53.

Reference： [1]European Journal of Organic Chemistry,2015,vol. 2015,p. 1189 - 1192
[2]Chemical Communications,2011,vol. 47,p. 10407 - 10409
[3]Journal of the American Chemical Society,2003,vol. 125,p. 1468 - 1469
[4]Patent: US4959366,1990,A
[5]Patent: US7960181,2011,B2 .Location in patent: Page/Page column 13
[6]Patent: US2019/184036,2019,A1 .Location in patent: Paragraph 0016; 0070

17
[ 700-38-9 ]
[ 201230-82-2 ]
[ 22876-16-0 ]

Reference： [1]European Journal of Organic Chemistry,2005,p. 1675 - 1679

18
[ 700-38-9 ]
[ 112399-50-5 ]
C₁₄H₁₁BrFNO₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate In acetonitrile at 70℃; for 2h;

Reference： [1]Lu, Shui-Ming; Alper, Howard [Journal of the American Chemical Society, 2005, vol. 127, # 42, p. 14776 - 14784]

19
[ 700-38-9 ]
[ 870-63-3 ]
4-methyl-2-(3'-methylbut-2'-enyloxy)-1-nitrobenzene [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2007,vol. 46,p. 3353 - 3355
[2]Organic and Biomolecular Chemistry,2020,vol. 18,p. 220 - 224

20
[ 700-38-9 ]
[ 4532-33-6 ]

Reference： [1]Synlett,2006,p. 2375 - 2378
[2]Journal of Heterocyclic Chemistry,2013,vol. 50,p. 91 - 98

21
[ 700-38-9 ]
[ 39538-68-6 ]

Reference： [1]Synlett,2006,p. 2375 - 2378
[2]Journal of Medicinal Chemistry,1997,vol. 40,p. 2674 - 2687
[3]Journal of the Chemical Society,1923,vol. 123,p. 2989
Journal of the Chemical Society,1924,vol. 125,p. 1305
[4]Journal of Medicinal Chemistry,1979,vol. 22,p. 63 - 69
[5]Journal of Heterocyclic Chemistry,2013,vol. 50,p. 91 - 98
[6]Patent: EP3486244,2019,A1

22
[ 700-38-9 ]
[ 73368-41-9 ]

Reference： [1]Journal of Organic Chemistry,1980,vol. 45,p. 2243 - 2246

23
[ 700-38-9 ]
[ 22876-16-0 ]

Reference： [1]Journal of Heterocyclic Chemistry,1982,vol. 19,p. 1545 - 1547

24
[ 700-38-9 ]
[ 4619-74-3 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: sodium dithionite; aqueous sodium carbonate 2: aqueous H₂SO₄ / Diazotization_.Eintragen der Diazoniumsalz-Loesung in eine heisse Loesung von CuBr in wss. HBr unter gleichzeitigem Durchleiten von Wasserdampf 3: chloroform; bromine / Behandeln unter Kuehlung 4: tetrachloromethane; bromine / Bildung unter Kuehlung

Reference： [1]Huston; Peterson [Journal of the American Chemical Society, 1933, vol. 55, p. 3879,3882]

25
[ 700-38-9 ]
[ 14847-51-9 ]

Reference： [1]Journal of the American Chemical Society,1933,vol. 55,p. 3879,3882

26
[ 700-38-9 ]
[ 15969-09-2 ]

Reference： [1]Journal of the Chemical Society,1924,vol. 125,p. 1057
[2]Journal of the Chemical Society,1924,vol. 125,p. 1057

27
[ 700-38-9 ]
[ 848358-81-6 ]

Reference： [1]Journal of the American Chemical Society,1914,vol. 36,p. 1509
[2]Patent: US2016/145268,2016,A1

28
[ 700-38-9 ]
[ 292058-51-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 2: SnCl₂; concentrated aqueous HCl

Reference： [1]Schubert [Justus Liebigs Annalen der Chemie, 1947, vol. 558, p. 10,30]

29
[ 700-38-9 ]
[ 578-46-1 ]

Reference： [1]Helvetica Chimica Acta,1935,vol. 18,p. 1343,1347, 1348

30
[ 700-38-9 ]
[ 63762-79-8 ]

Reference： [1]Journal of Medicinal Chemistry,1979,vol. 22,p. 63 - 69

31
[ 700-38-9 ]
[ 39549-27-4 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hypochlorite; In water; at 20℃; for 75h;	To a solution of 3-methyl-4-nitro-phenol (5.0 g) in water (150 mL) is added aqueous sodium hypochlorite (5.25% aqueous solution, 230 mL) and the mixture is stirred at room temperature for approximately 15 hours. Additional aqueous sodium hypochlorite (5.25% aqueous solution, 230 mL) is added and the mixture is permitted to stir at room temperature for 2.5 days. The mixture is then cooled in an ice-bath, acidified by addition of concentrated hydrochloric acid, then extracted twice with ethyl acetate. These organic extracts are dried over anhydrous magnesium sulfate, the solvent is removed by evaporation under reduced pressure, and the residue is chromatographed over silca gel (ethyl acetate is used as the eluant) to provide the desired product as a yellow solid. An analytically pure sample is obtained by a single recrystallization from chloroform.

Reference： [1]Patent: EP1137645,2004,B1 .Location in patent: Page 30-31

32
[ 700-38-9 ]
[ 102236-25-9 ]
[ 96315-08-1 ]

Yield	Reaction Conditions	Operation in experiment
93.5%	With potassium carbonate; In DMF (N,N-dimethyl-formamide); at 130℃; for 18h;	Example 3: Preparation of 1- (5 -METHYL-2 -NITROPHENOXY)-2- (2"-NITROPHENOXY) ethane (8). A suspension of Compound 7 (60.45 g, 0.30 MOL), 5-methyl-2-nitrophenol (50.49 g, 0.33 mol), and K2C03 (82.80 g, 0.60 mol) in DMF (450 mL) was stirred at 130 C for 18 h, cooled to room temperature, poured into ice-water, filtered, washed with H20 and dried to give Compound 8,89. 50 g (93.5%) as an orange solid.
165 g	With potassium carbonate; In N,N-dimethyl-formamide; at 90 - 110℃; for 4h;	1-(2-chloro-ethoxy)-2-nitro-benzene (116 g) and 5-methyl-2-nitro-phenol (88 g) 160 g of potassium carbonate for 500 ml DMF dissolving the 4 time after added carefulness 90-110 C stirring section. the roentgen per hour at one meter which will freeze mixture of water and 1 to 29 percent of milled reaction mixture (8 ?) poured in and buck stirring section. Residue, is filtered and, the drying which washes the times water. Which comprises suspending methanol trillion creations it will ask , again residue with Roh year wherein the filtration of the slurry suspension was then being washed with water and dried.

Reference： [1]Patent: WO2005/16874,2005,A2 .Location in patent: Page/Page column 55-56
[2]Patent: KR101495970,2015,B1 .Location in patent: Paragraph 0078; 0079; 0080

33
[ 700-38-9 ]
[ 3132-64-7 ]
[ 67823-48-7 ]

Yield	Reaction Conditions	Operation in experiment
83%	With potassium carbonate; In N,N-dimethyl-formamide;	i 2-[(5-Methyl-2-nitrophenoxy)methyl]oxirane A mixture of <strong>[700-38-9]5-Methyl-2-nitrophenol</strong> (7.7 g, 50 mmol), potassium carbonate (13.8 g, 0.1 mmol) and epibromohydrine (8.25 mL, 0.1 mmol) was dissolved in DMF (100 mL) and stirred 2-3 h at 100 C. under an atmosphere of nitrogen. The mixture was diluted with ether (0.5L) and extracted with water until pH=7. The organic phase was evaporated and the residue was purified by flash-chromatography on silica (DCM) to give the sub-title compound as a yellow solid (8.65 g, 83%). 1H-NMR (400 MHz, CDCl3): delta 7.80 (d, 1H); 6.91 (s, 1H); 6.86 (d, 1H); 4.39 (dd, 1H); 4.15 (dd, 1H); 3.43-3.37 (m, 1H); 2.93 (dd, 1H); 2.89 (dd, 1H); 2.42 (s, 3H)

Reference： [1]Patent: US2003/144267,2003,A1

34
[ 700-38-9 ]
[ 106-95-6 ]
[ 100278-66-8 ]

Yield	Reaction Conditions	Operation in experiment
95%	With caesium carbonate; In hexane; N,N-dimethyl-formamide;	1. 4-Methyl-1-nitro-2-prop-2-enyloxybenzene A solution of 5-methyl-2-nitrophenol (2.00 g, 13.1 mmol), allyl bromide (1.30 mL, 15.0 mmol), and cesium carbonate (5.5 g, 17 mmol) in DMF (100 mL) was stirred at ambient temperature. After 20 hrs the reaction was filtered, frit washed with methanol, and the filtrate evaporated in vacuo at 50 C. The residue was purified by flash column chromatography (4:1 then 2:1 hexane:ethyl acetate eluant) giving the title compound as a yellow oil (2.39 g, 95%) that crystallized after sitting 3 days at ambient temperature. 1H NMR (300 Mz, DCl3) delta 7.79 (d, 1H, J=8.2 Hz), 6.86 (s, 1H), 6.82 (m, 1H), 6.05 (ddt, 1H, J=17.3 Hz, 10.6 Hz, 5.0 Hz), 5.50 (ddd, 1H, J=17.3 Hz, 3.3 Hz, 1.7 Hz), 5.33 (ddd, 1H, J=10.6 Hz, 2.9 Hz, 1.5 Hz), 4.67 (dt, 2H, J=4,9 Hz, 1.6 Hz), 2.40 (s, 3H).

Reference： [1]Patent: US2002/61872,2002,A1
[2]Tetrahedron Letters,2010,vol. 51,p. 2102 - 2105

35
[ 700-38-9 ]
[ 473477-12-2 ]

Yield	Reaction Conditions	Operation in experiment
76%	With chlorosulfonic acid; In chloroform;	3a. 4-Hydroxy-2-methyl-5-nitro(N,N-dimethyl)benzenesulfonamide A dry flask under argon was charged with chlorosulfonic acid (25 mL) and chloroform (15mL). The resulting solution was cooled to 0 C., and 5-methyl-2-nitrophenol (10 g) was added as a chloroform solution (30 mL) dropwise with stirring. After stirring at 0 C. for 10 min, the dark reaction solution was heated to 60 C. and stirred for 1 h. Once the solution had returned to room temperature, it was poured slowly onto a large amount of ice (~500 g). The resulting mixture was extracted with methylene chloride, and excess dimethylamine (40% aqueous) was added to the organic extracts with stirring. This reaction mixture was stirred for 15 min, then quenched with 1 M HCl. The layers were separated, and the aqueous layer was extracted once with methylene chloride. The combined organics were dried and concentrated to provide 4-hydroxy-2-methyl-5-nitro(N, N-dimethyl) benzenesulfonamide (12.93 g, 76%) as a yellow solid. Mass spectrum ES-: 259.1 (M-H).

Reference： [1]Patent: US2002/156064,2002,A1

36
[ 139502-99-1 ]
[ 700-38-9 ]
[ 105-36-2 ]
[ 39522-25-3 ]
[ 139502-97-9 ]

Yield	Reaction Conditions	Operation in experiment
95%; 82%	With potassium carbonate; In acetone;	The 7-bromomethyl-4-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazine used as a starting material was obtained as follows: Ethyl bromoacetate (20 g) was added to a mixture of 5-methyl-2-nitrophenol (17 g), potassium carbonate (17 g) and acetone (170 ml) and the mixture was heated to 60 C. for 90 minutes. The mixture was cooled to ambient temperature and partitioned between diethyl ether and water. The organic phase was washed in turn with 1N aqueous sodium hydroxide solution, water and brine, dried (MgSO4) and evaporated. The residue was recrystallized from a mixture of diethyl ether and hexane. There was thus obtained ethyl 2-(5-methyl-2-nitrophenoxy)acetate (21.5 g, 82%) m.p. 67 C. A mixture of the product so obtained, palladium-on-charcoal catalyst (10% w/w, 0.6 g) and ethanol (300 ml) was stirred at ambient temperature under an atmosphere of hydrogen for 1 hour. The mixture was filtered. The filtrate was dissolved in toluene and the solution was heated to 50 C. for 30 minutes. The mixture was evaporated. The residue was triturated under diethyl ether to give 7-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazine (14 g, 95%), m.p. 197 C.

Reference： [1]Patent: US5217969,1993,A

37
[ 700-38-9 ]
[ 73087-97-5 ]

Yield	Reaction Conditions	Operation in experiment
88%	With trifluoromethanesulfonic acid anhydride; In dichloromethane;	1 4-Nitro-3-trifluoromethanesulfonyloxytoluene To a solution of 3-methyl-6-nitrophenol (3.06 g, 20 mmol) and 2,4,6-colidine (4.0 mL, 30 mmol) in dichloromethane (100 mL) was added slowly trifluoromethanesulfonic anhydride (7.05 g, 25 mmol) at room temperature. The mixture was stirred overnight at the same temperature, poured into water, and extracted with ethyl acetate. The organic layer was washed successively with 0.2N hydrochloric acid, water, saturated aqueous sodium bicarbonate, and brine, dried over magnesium sulfate, and concentrated to give 5.0 g of the title compound (88%): 1 H NMR (CDCl3) delta8.03 (d, 1H, J=8.3 Hz), 7.36 (d, 1H, J=8.3 Hz), 7.24 (s, 1H), 2.52 (s, 3H).

Reference： [1]Patent: US5496843,1996,A

38
[ 85-44-9 ]
[ 700-38-9 ]
3,3-bis-(4-hydroxy-6-methyl-3-nitrophenyl)-1-(3H)-isobenzofuranone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
81%	With PPA;zinc(II) chloride; at 100℃; for 3h;	A mixture of 5-methyl-2-nitrophenol (0.2M), phthalic anhydride (0.1M), polyphosphoric acid (0.25M), and zinc chloride (0.01M), was stirred and heated at 100 C. for 3 hours. The reaction mixture was cooled to room temperature and added to ice-water mixture when the product precipitated. The product was filtered, thoroughly washed with water and dried. Recrystallization from ethanol with charcoal treatment furnished pure 3,3-bis-(4-hydroxy-6-methyl-3-nitrophenyl)-1-(3H)-isobenzofuranone in 81% yield.

Reference： [1]Patent: US2006/222601,2006,A1 .Location in patent: Page/Page column 23

39
[ 700-38-9 ]
[ 911217-17-9 ]

Yield	Reaction Conditions	Operation in experiment
96%	With sodium hydroxide; In ethanol; at 20℃; for 2h;	A mixture of 5-methyl-2-nitrophenol (0.1M) in ethanol (25 mL, 85%) was stirred followed by addition of sodium hydroxide (0.1M) in ethanol (25 mL, 85%). The reaction mixture was stirred at room temperature for 2 hours. The separated golden yellow solid was filtered, washed with ethanol and dried. Recrystallization from ethanol furnished pure sodium salt in 96% yield.

Reference： [1]Patent: US2006/222601,2006,A1 .Location in patent: Page/Page column 32

40
[ 700-38-9 ]
[ 107-05-1 ]
[ 100278-66-8 ]

Yield	Reaction Conditions	Operation in experiment
88%		General procedure: To a suspension of NaH (6 mmol) in dry DMF (5 mL) at 0 oC under N2 was added phenol 3 (5 mmol). The mixture was stirred at this temperature for 20 minutes, and then allyl chloride (6 mmol) was added. The mixture was allowed to warm to room temperature. After completion indicated by TLC, the mixture was diluted with water (15 mL) and extracted with EtOAc (10 mL x 3). The combined organic layers were washed with water and brine. The organic layer was dried over anhydrous Na2SO4, filtered, and concentrated under reduced pressure. The residue was purified via column chromatography (petroleum ether and ethyl acetate mixture as eluting solvent) to afford the desired product.
	With sodium hydroxide; In water; dimethyl sulfoxide;	EXAMPLE 1 2-(2,3-Dihydro-2,4-dimethylbenzofuran-7-yl)hydrazinecarboxylic Acid Methyl Ester (1) A solution of 26.1 g of sodium hydroxide in 50 ml of water was added drop-by-drop over 5 minutes to a stirred mixture of 100 g of 3-methyl-6-nitrophenol, 400 ml of dimethylsulfoxide (DMSO) and 53.6 g of 3-chloro-1-propene initially at room temperature. The temperature of the mixture rose to 43 C. The mixture was heated at 90-110 C. for two hours, poured into water and filtered, to give 1-(2-propenyloxy)-3-methyl-6-nitrobenzene (1A), as a light yellow solid, m.p.: 30-32 C.
	With sodium hydroxide; dimethyl sulfoxide; In water;	EXAMPLE 1 (2,3-dihydro-2,4-dimethylbenzofuran-7-yl)diazenecarboxylic acid methyl ester (1) A solution of 26.1 g of sodium hydroxide in 50 ml of water was added drop-by-drop over 5 minutes to a stirred mixture of 100 g of 3-methyl-6-nitrophenol, 400 ml of dimethyl sulfoxide (DMSO) and 53.6 g of 3-chloropropene initially at room temperature. The temperature of the mixture rose to 43 C. The mixture was heated at 90-110 C. for two hours, poured into water and filtered, to give 1-(2-propenyloxy)-3-methyl-6-nitrobenzene (1A), as a light yellow solid, m.p.: 30-32 C.

Reference： [1]Tetrahedron Letters,2020
[2]Patent: US4587259,1986,A
[3]Patent: US4550121,1985,A

41
[ 700-38-9 ]
[ 1070770-78-3 ]
[ 1070770-80-7 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In N,N-dimethyl-formamide; at 20 - 160℃;	Preparation of Compound 215 Compound 215 is prepared analogously to the procedure ofU.S. Pat. No. 5,049,673 and U.S. Application No. 2002/ 0164616 (hereby incorporated by reference). The mixture of Compound 205 (20 g) and 5-methyl-2-nitrophenol (20 g) is dissolved in DMF at room temperature. To the reaction mixture K2C03 is added, and the reaction mixture is stirred at 140-160 C. for 12-24 h. The reaction mixture is cooled, and poured into water, and resulted solid is collected. The dried solid is purified on a silica gel column using a gradient of hexanes/ethyl acetate to give a very light yellow solid.

Reference： [1]Synthetic Communications,2009,vol. 39,p. 2074 - 2081
[2]Patent: US8779165,2014,B2 .Location in patent: Page/Page column 67

42
[ 700-38-9 ]
[ 149-73-5 ]
[ 10531-80-3 ]

Reference： [1]Tetrahedron,2009,vol. 65,p. 8821 - 8831

43
[ 700-38-9 ]
[ 122-51-0 ]
[ 10531-80-3 ]

Reference： [1]Synthetic Communications,2010,vol. 40,p. 1743 - 1749

44
[ 700-38-9 ]
[ 1498-51-7 ]
C₉H₁₁ClNO₅P [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In tetrahydrofuran; at 0℃;Inert atmosphere;	General procedure: 5-methyl-2-nitro phenol (0.14g, 0.91mmol) was dissolved in dry THF (10mL). <strong>[1498-51-7]Ethyl dichlorophosphate</strong> (0.11mL, 0.91mmol) was slowly added to the THF solution, followed by triethylamine (0.15mL, 1.10mmol). The reaction mixture was stirred under an atmosphere of nitrogen at 0C for 7 hours. The reaction was monitored by TLC (mobile phase petroleum ether/ethylacetate 5:1). Upon completion of the reaction as judged by TLC, the intermediate phosphorochloridates were reacted in situ with an appropriate amine as follows: To the reaction flask containing the phosphorochloridate, was added a further 10mL of THF. Isopropylamine (0.08mL, 0.91mmol) was injected into the flask along with triethylamine (0.15mL (1.10mmol). The reaction was stirred under an atmosphere of nitrogen at room temperature for 8 hours. The reaction was monitored by TLC (mobile phase petroleum ether/ethylacetate 5:1). Upon completion of the reaction as judged by TLC, the reaction mixture was filtered, the solvent removed in vacuo and the residue purified by flash column chromatography on silica gel (eluant: petroleum ether:ethyl acetate) to yield phosphoramidates (8-50). An analogous procedure was followed for phosphorothioamidates except the solvent used for the reaction was toluene.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2011,vol. 21,p. 6180 - 6183

45
[ 700-38-9 ]
[ 100-51-6 ]
[ 14016-00-3 ]

Reference： [1]Chemical Communications,2014,vol. 50,p. 6145 - 6148
[2]Organic Letters,2012,vol. 14,p. 2722 - 2725

46
[ 700-38-9 ]
[ 128-37-0 ]
[ 29219-66-7 ]

Yield	Reaction Conditions	Operation in experiment
62%	With iron; sulfur; In 1,2-dichloro-benzene; at 180℃; for 24h;Inert atmosphere;	General procedure: 2-Nitrophenols 1 (3.0mmol), cresols 2 (6.0 mmol), iron (16.8 mg, 0.3 mmol), sulfur (96.2 mg, 3.0 mmol),and o-dichlorobenzene (8.0 mL) were placed in a test tube charged with a magnetic stirring bar under argon atmosphere. The reaction mixture was heated to 180 C andvigorously stirred for 24 h. The solution was cooled to room temperature, and the solvent was removed under vacuum. The residure was purified by column chromatography to give the corresponding product, unless otherwise noted.

Reference： [1]Synlett,2014,vol. 25,p. 1565 - 1570

47
[ 700-38-9 ]
[ 114791-08-1 ]

Yield	Reaction Conditions	Operation in experiment
30%	With formic acid; magnesium; triethylamine; In methanol; at 20℃; for 3h;	<strong>[700-38-9]5-Methyl-2-nitrophenol</strong> (1) (1.0 g, 6.5 mmol) was dissolved in 10 mL of MeOH.Mg powder (2 g, 82.3 mmol) and 4 mL of triethylammonium formate(equimolar mixture of triethylamine and formic acid) were added. Themixture was first stirred for 3 h at room temperature and then for 3 h at60 C. After cooling, the mixture was filtered over Celite. Washing with MeOHand concentration of the filtrate by evaporation under reduced pressure gave acrude dark residue that was dissolved in 20 mL of CH2Cl2 and washed withbrine (2 20 mL). After drying with MgSO4 and concentration, the residue waspurified by silica gel column chromatography using EtOAc as the eluent. Thepure (red-coloured) fractions were concentrated. Yield was 30%. Single crystalsfor structure determination were grown by slow diffusion of hexane into asaturated CHCl3 solution of the compound. The full characterization of theproduct can be found in the Supplementary information. Mp 178 C,decomposes, literature value12 178.5-179.5 C. ESI-MS pos. mode: 243.1132(m/z) [M+H]+; theoretical: [M+H]+ = 243.1134. 1H NMR (400 MHz, d6-benzene)d (ppm): 7.6 (d, J = 7.6 Hz ,1H), 6.7 (s, 1H), 6.6 (d, J = 7.6 Hz ,1H), 5.9 (s, 1H), 3.6(s, 2H), 2.9 (d, J = 16 Hz, 1H), 2.7 (d, J = 16 Hz, 1H) 2.1 (s, 3H), 0.9 (s, 3H). 13CNMR (100 MHz, d6-benzene) d (ppm): 190.4 (1C), 160.0 (1C), 145.6 (1C), 143.9(1C), 137.9 (1C), 133.2 (1C), 126.7 (1C), 123.3 (1C), 117.02 (1C), 109.07 (1C),71.2 (1C), 49.2 (1C), 21.6 (1C), 21.0 (1C).

Reference： [1]Tetrahedron Letters,2015,vol. 56,p. 1060 - 1062

48
[ 23426-63-3 ]
[ 700-38-9 ]
[ 139503-01-8 ]

Yield	Reaction Conditions	Operation in experiment
79%	With caesium carbonate; In N,N-dimethyl-formamide; at 110℃; for 1.75h;	2 g of 5-methyl-2-nitrophenol (13.06 mmol; 1.00 eq) were dissolved in 24 mL of DMF. 17 g of cesium carbonate (52.17 mmol; 4.00 eq) and 5 ml of methyl 2-bromo-2-methylpropanoate (38.64 mmol; 2.00 eq) were added and the medium was stirred at 110 C. for 1 h 45. The medium was diluted in 200 mL of water and extracted 3 times with 100 mL of EtOAc. The organic phases were dried over MgSO4, filtered and concentrated under vacuum. The residue was purified by flash chromatography on silica using a cyclohexane/0% to 10% EtoAc eluent, to give 2.62 g of the title compound in the form of a yellow oil. Yld: 79%. 1H NMR (300 MHz, DMSO-d6) deltappm 1.56 (s, 6H) 2.35 (s, 3H) 3.74 (s, 3H) 6.77 (s, 1H) 6.98-7.04 (m, 1H) 7.76 (d, J=8.3 Hz, 1H).

Reference： [1]Patent: US2017/66717,2017,A1 .Location in patent: Paragraph 1879-1882

49
[ 23426-63-3 ]
[ 700-38-9 ]
methyl 2-(5-methoxy-2-nitrophenyloxy)-2-methylpropanoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
97%	With caesium carbonate; In N,N-dimethyl-formamide; at 110℃; for 1.75h;	General procedure: 2 g of 5-methyl-2-nitrophenol (13.06 mmol; 1.00 eq) were dissolved in 24 mL of DMF. 17 g of cesium carbonate (52.17 mmol; 4.00 eq) and 5 ml of methyl 2-bromo-2-methylpropanoate (38.64 mmol; 2.00 eq) were added and the medium was stirred at 110 C. for 1 h 45. The medium was diluted in 200 mL of water and extracted 3 times with 100 mL of EtOAc. The organic phases were dried over MgSO4, filtered and concentrated under vacuum. The residue was purified by flash chromatography on silica using a cyclohexane/0% to 10% EtoAc eluent, to give 2.62 g of the title compound in the form of a yellow oil. Yld: 79%. 1H NMR (300 MHz, DMSO-d6) deltappm 1.56 (s, 6H) 2.35 (s, 3H) 3.74 (s, 3H) 6.77 (s, 1H) 6.98-7.04 (m, 1H) 7.76 (d, J=8.3 Hz, 1H).

Reference： [1]Patent: US2017/66717,2017,A1 .Location in patent: Paragraph 1879; 1950-1953

50
[ 700-38-9 ]
[ 35120-18-4 ]
ethyl-1-(5-isopropyl-2-nitrophenoxy)cyclobutanecarboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
47%	With caesium carbonate; In N,N-dimethyl-formamide; at 110℃; for 1.75h;	General procedure: 2 g of 5-methyl-2-nitrophenol (13.06 mmol; 1.00 eq) were dissolved in 24 mL of DMF. 17 g of cesium carbonate (52.17 mmol; 4.00 eq) and 5 ml of methyl 2-bromo-2-methylpropanoate (38.64 mmol; 2.00 eq) were added and the medium was stirred at 110 C. for 1 h 45. The medium was diluted in 200 mL of water and extracted 3 times with 100 mL of EtOAc. The organic phases were dried over MgSO4, filtered and concentrated under vacuum. The residue was purified by flash chromatography on silica using a cyclohexane/0% to 10% EtoAc eluent, to give 2.62 g of the title compound in the form of a yellow oil. Yld: 79%. The compound was synthesized according to the protocol described in prepaiation 245, from 5-isopropyl-2- nitrophenol and ethyl 1 -bromocyclobutanecarboxylate, to give 1.65 g of the title compound in the form of a yellow oil. 11995] Yld: 47%.j1996] ?H NMR (300 MHz, DMSO-d5) oeppm 1.08 (t, J=7.i Hz, 5H) 1.15 (d, J=6.9 Hz, 6H) 1.86-2.05 (m, 2H) 2.36-2.48 (m, 2H) 2.66-2.81 (m, 2H) 2.92 (hept, J=6.9 Hz, 1H) 4.16 (q, J=7.i Hz, 2H) 6.41 (d, J=i.7 Hz, 1H) 7.03 (dd, J=8.4, 1.7 Hz, 1H) 7.86 (d, J=8.4 Hz, 1H).11997] EC-MS: m/z (M+H): 308.

Reference： [1]Patent: US2017/66717,2017,A1 .Location in patent: Paragraph 1879; 1994-1997

51
[ 3221-15-6 ]
[ 700-38-9 ]
C₁₀H₁₁NO₃S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
45%	With potassium hydroxide; In water; at 20℃; for 48h;	General procedure: The corresponding N-arylcyanamide 1a-k (20 mmol) was added in one portion to a stirred solution of KOH (1.35 g, 24 mmol) in water (80 ml). Then (chloromethyl)thiirane (2.40 g, 22 mmol) was added in one portion to the resulting solution, and the reaction mixture was stirred at room temperature for 48 h. After that, CHCl3 (100 ml) was added, the organic layer was separated, and the aqueous layer was extracted with CHCl3 (2×30 ml). The combined organic phases were washed with 5% aqueous NaOH (2×50 ml), 100 ml water and 50 ml brine, and dried over MgSO4. The solution was passed through a plug of silica gel (2 cm) eluting with CHCl3 (200 ml). The solvent was removed on a rotary evaporator (bath temperature < 50) under reduced pressure, and the residue was recrystallized from CHCl3-hexane (2c-k) or dried at 1 mm Hg (2a,b).

Reference： [1]Chemistry of Heterocyclic Compounds,2012,vol. 47,p. 1509 - 1515
Khim. Geterotsikl. Soedin.,2011,vol. 47,p. 1809 - 1815,7

52
[ 700-38-9 ]
[ 7292-73-1 ]
2-(4-fluorophenyl)-6-methylbenzo[d]oxazole [ No CAS ]

Reference： [1]Advanced Synthesis and Catalysis,2018,vol. 360,p. 3055 - 3062

53
[ 700-38-9 ]
[ 7292-73-1 ]
[ 898289-36-6 ]

Reference： [1]Advanced Synthesis and Catalysis,2018,vol. 360,p. 3055 - 3062

54
[ 700-38-9 ]
[ 261951-76-2 ]
2-(3-fluoro-4-methylphenyl)-6-methylbenzo[d]oxazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: potassium carbonate / toluene; water / 20 h / 150 °C / Schlenk technique; Inert atmosphere 2: 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical / toluene; water / 8 h / 150 °C / Schlenk technique

Reference： [1]Tang, Lin; Yang, Zhen; Sun, Tian; Zhang, Di; Ma, Xiantao; Rao, Weihao; Zhou, Yuqiang [Advanced Synthesis and Catalysis, 2018, vol. 360, # 16, p. 3055 - 3062]

55
[ 700-38-9 ]
[ 261951-76-2 ]
C₁₅H₁₄FNO [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate In water; toluene at 150℃; for 20h; Schlenk technique; Inert atmosphere;

Reference： [1]Tang, Lin; Yang, Zhen; Sun, Tian; Zhang, Di; Ma, Xiantao; Rao, Weihao; Zhou, Yuqiang [Advanced Synthesis and Catalysis, 2018, vol. 360, # 16, p. 3055 - 3062]

56
[ 700-38-9 ]
benzene-1,3,5-triyl triformate [ No CAS ]
[ 22876-16-0 ]

Reference： [1]European Journal of Organic Chemistry,2019,vol. 2019,p. 5161 - 5164

57
[ 128-08-5 ]
[ 700-38-9 ]
2-bromo-3-methyl-6-nitrophenol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
78%	With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20℃; for 24h;Inert atmosphere;	<strong>[700-38-9]5-Methyl-2-nitrophenol</strong> (10 g, 65.30 mmol), 56 DIPEA (18.61 mL, 130.60 mmol) and 573 1-bromopyrrolidine-2,5-dione (9.30 g, 52.24 mmol) were dissolved in 63 DCM (200 mL) and stirred at rt for 24 h. Concentration in vacuo afforded crude product which was purified by C18-flash chromatography (0 to 90% 142 MeCN in 42 water (0.1% TFA)) to give 574 2-bromo-3-methyl-6-nitrophenol (11.8 g, 78%) as a yellow solid; 1H NMR (400 MHz, DMSO, 30 C.) 2.34-2.43 (3H, m), 6.88 (1H, d), 7.88 (1H, d).

Reference： [1]Patent: US2019/177338,2019,A1 .Location in patent: Paragraph 0348; 0731-0732

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P378
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P391	Collect spillage. Hazardous to the aquatic environment
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P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
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P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
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H204	Fire or projection hazard
H205	May mass explode in fire
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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Health hazards
Code	Phrase
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H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
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H305	May be harmful if swallowed and enters airways
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H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 700-38-9 ] {[proInfo.proName]}

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[ 700-38-9 ] Synthesis Path-Upstream 1~9

[ 700-38-9 ] Synthesis Path-Downstream 1~57

Related Functional Groups of [ 700-38-9 ]

Aryls

Nitroes

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[ 700-38-9 ]