[ CAS No. 13420-63-8 ]

Name: 13420-63-8|2-Chloro-6-iodobenzoic acid|97%
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Quality Control of [ 13420-63-8 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 13420-63-8 ]

CAS No. :	13420-63-8	MDL No. :	MFCD06808823
Formula :	C₇H₄ClIO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KNWHWEKCHWFXFZ-UHFFFAOYSA-N
M.W :	282.46 g/mol	Pubchem ID :	13399374
Synonyms :

Calculated chemistry of [ 13420-63-8 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.13
TPSA :	37.3 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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	2.6
Log Po/w (WLOGP) :	2.64
Log Po/w (MLOGP) :	3.09
Log Po/w (SILICOS-IT) :	2.83
Consensus Log Po/w :	2.54

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0766 mg/ml ; 0.000271 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.262 mg/ml ; 0.000928 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.131 mg/ml ; 0.000465 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.78

Safety of [ 13420-63-8 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 13420-63-8 ]

* 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 [ 13420-63-8 ]
Downstream synthetic route of [ 13420-63-8 ]

[ 13420-63-8 ] Synthesis Path-Upstream 1~4

1
[ 118-91-2 ]
[ 13420-63-8 ]

Yield	Reaction Conditions	Operation in experiment
91%	With [bis(acetoxy)iodo]benzene; iodine; palladium diacetate In N,N-dimethyl-formamide at 100℃; for 24 h; Sealed tube	General procedure: In a flame-dried 100 mL round-bottom flask, benzoic acid starting material (16.4 mmol, 1.0 equiv.), palladium acetate (0.05 equiv.), iodobenzene diacetate (1.5 equiv.), and iodine (1.5 equiv.) were dissolved in anhydrous DMF (40 mL) under atmospheric air. The flask was then sealed with a septum and the reaction mixture was stirred at 100 °C for 24 h. The reaction mixture was cooled to room temperature, diluted with ethyl acetate, and then washed with 0.5 N HCl (420 mL). The organic phase was washed with brine, dried over Na₂SO₄, and concentrated in a rotary evaporator. The residue was purified by column chromatography on silica gel (3 : 1 hexane/EtOAc) to give the desired iodinated product.

Reference： [1] ACS Catalysis, 2018, vol. 8, # 2, p. 920 - 925
[2] Australian Journal of Chemistry, 2015, vol. 68, # 6, p. 912 - 918
[3] Angewandte Chemie - International Edition, 2008, vol. 47, # 28, p. 5215 - 5219
[4] Synthetic Communications, 2005, vol. 35, # 6, p. 799 - 806

2
[ 2148-56-3 ]
[ 13420-63-8 ]

Yield	Reaction Conditions	Operation in experiment
73%	With hydrogenchloride; potassium iodide; sulfuric acid; sodium nitrite In water	Reference Example 2-21 2-Chloro-6-iodobenzoic acid The title compound was prepared according to the method described in Collection Czechoslov. Chem. Commn., vol.40, p.719 (1975). To an ice-cold mixture of 2-amino-6-chlorobenzoic acid (10.0 g, 58.3 mmol) and conc. hydrochloric acid (50 mL), was added dropwise a solution of sodium nitrite (4.42 g, 64.1 mmol) in water (10 mL). Furthermore, a solution of potassium iodide (14.5 g, 87.5 mmol) and conc. sulfuric acid (4 mL) in water (30 mL) was added thereto at the same temperature, and the mixture was heated to 100° C. and stirred for 2 hours. The reaction mixture was allowed to cool to room temperature, poured into an aqueous sodium thiosulfate solution, and organic matter was extracted with ethyl acetate. The extract was washed with saturated brine and water and dried over anhydrous sulfuric acid, and the solvent was evaporated under reduced pressure. The resulting crude crystals were collected by filtration, washed with hexane/diethylether, and air dried to give the title compound (12.1 g, 73percent yield). NMR (CDCl₃) δ: 7.20 (1H, dd, J=2.6 Hz, 8.8 Hz), 7.97 (1H, d, J=8.8 Hz), 7.99 (1H, d, J=2.6 Hz), hidden (1H).
2 g	With hydrogenchloride; sulfuric acid; potassium iodide; sodium nitrite In water at 0℃; for 2 h; Reflux	To the cold solution of 2-amino-6-chlorobenzoic acid (2.0 g, 11.6 mmol) in cone. HC1 (10 mL) was added aq. solution of sodium nitrite (0.8 g, 11.6 mmol) at 0 C followed by addition of solution of potassium iodide (2.88 g, 17.4 mmol) in water and cone, sulphuric acid (1 mL). The reaction mixture was refluxed for 2 h. The reaction mass was washed with sodium metabisulphate solution and extracted with ethyl acetate. The organic layer was dried over anhydrous sodium sulphate and concentrated to afford 2.0 g of desired product.¹H NMR (300 MHz, DMSO d₆): δ 7.08 (t, J=7.8 Hz, 1H), 7.42 (d, J- 8.4 Hz, 1H), 7.76 (d, J = 7.8 Hz, 1H), 8.37 (br s, 1H); MS (m/z): 280.59 (M)^-

Reference： [1] Patent: US2003/187014, 2003, A1,
[2] Patent: WO2013/186692, 2013, A1, . Location in patent: Page/Page column 89; 90
[3] Organic Letters, 2018, vol. 20, # 2, p. 345 - 348

3
[ 100960-33-6 ]
[ 13420-63-8 ]

Reference： [1] Collection of Czechoslovak Chemical Communications, 1968, vol. 33, # 6, p. 1852 - 1872

4
[ 13420-63-8 ]
[ 51738-07-9 ]

Reference： [1] Organic Letters, 2018, vol. 20, # 2, p. 345 - 348

[ 13420-63-8 ] Synthesis Path-Downstream 1~51

1
[ 4521-31-7 ]
[ 13420-63-8 ]
[ 54921-07-2 ]

Reference： [1]Collection of Czechoslovak Chemical Communications,1974,vol. 39,p. 333 - 354

2
[ 6320-03-2 ]
[ 13420-63-8 ]
[ 125091-44-3 ]

Reference： [1]Journal of Heterocyclic Chemistry,1989,vol. 26,p. 635 - 637

3
[ 2037-31-2 ]
[ 13420-63-8 ]
[ 141402-18-8 ]

Reference： [1]Journal of Heterocyclic Chemistry,1991,vol. 28,p. 1977 - 1979

4
[ 13420-63-8 ]
[ 106-54-7 ]
[ 125091-45-4 ]

Reference： [1]Journal of Heterocyclic Chemistry,1989,vol. 26,p. 635 - 637

5
[ 13420-63-8 ]
[ 71-43-2 ]
[ 100038-80-0 ]

Reference： [1]Synthesis,1985,p. 220 - 222

6
[ 13420-63-8 ]
[ 108-98-5 ]
[ 14359-48-9 ]

Reference： [1]Collection of Czechoslovak Chemical Communications,1968,vol. 33,p. 1852 - 1872

7
[ 100960-33-6 ]
[ 13420-63-8 ]

Reference： [1]Collection of Czechoslovak Chemical Communications,1968,vol. 33,p. 1852 - 1872

9
[ 118-91-2 ]
[ 13420-63-8 ]

Yield	Reaction Conditions	Operation in experiment
91%	With [bis(acetoxy)iodo]benzene; iodine; palladium diacetate; In N,N-dimethyl-formamide; at 100℃; for 24h;Sealed tube;	General procedure: In a flame-dried 100 mL round-bottom flask, benzoic acid starting material (16.4 mmol, 1.0 equiv.), palladium acetate (0.05 equiv.), iodobenzene diacetate (1.5 equiv.), and iodine (1.5 equiv.) were dissolved in anhydrous DMF (40 mL) under atmospheric air. The flask was then sealed with a septum and the reaction mixture was stirred at 100 C for 24 h. The reaction mixture was cooled to room temperature, diluted with ethyl acetate, and then washed with 0.5 N HCl (420 mL). The organic phase was washed with brine, dried over Na2SO4, and concentrated in a rotary evaporator. The residue was purified by column chromatography on silica gel (3 : 1 hexane/EtOAc) to give the desired iodinated product.

Reference： [1]ACS Catalysis,2018,vol. 8,p. 920 - 925
[2]Australian Journal of Chemistry,2015,vol. 68,p. 912 - 918
[3]Angewandte Chemie - International Edition,2008,vol. 47,p. 5215 - 5219
[4]Synthetic Communications,2005,vol. 35,p. 799 - 806

10
[ 13420-63-8 ]
[ 141402-23-5 ]

Reference： [1]Journal of Heterocyclic Chemistry,1991,vol. 28,p. 1977 - 1979

11
[ 13420-63-8 ]
[ 20092-84-6 ]

Reference： [1]Journal of Heterocyclic Chemistry,1991,vol. 28,p. 1977 - 1979
[2]Journal of Heterocyclic Chemistry,1991,vol. 28,p. 1977 - 1979

12
[ 13420-63-8 ]
[ 141402-22-4 ]

Reference： [1]Journal of Heterocyclic Chemistry,1991,vol. 28,p. 1977 - 1979

13
[ 13420-63-8 ]
[ 141402-19-9 ]

Reference： [1]Journal of Heterocyclic Chemistry,1991,vol. 28,p. 1977 - 1979
[2]Journal of Heterocyclic Chemistry,1991,vol. 28,p. 1977 - 1979

14
[ 13420-63-8 ]
[ 141402-21-3 ]

Reference： [1]Journal of Heterocyclic Chemistry,1991,vol. 28,p. 1977 - 1979

15
[ 13420-63-8 ]
[ 141402-20-2 ]

Reference： [1]Journal of Heterocyclic Chemistry,1991,vol. 28,p. 1977 - 1979

16
[ 13420-63-8 ]
[ 24782-70-5 ]

Reference： [1]Synthesis,1985,p. 220 - 222

17
[ 13420-63-8 ]
8-Chloro-9-oxo-9,10-dihydro-acridine-4-carboxylic acid methyl ester [ No CAS ]

Reference： [1]Synthesis,1985,p. 220 - 222

18
[ 13420-63-8 ]
[ 100038-97-9 ]

Reference： [1]Synthesis,1985,p. 220 - 222

19
[ 13420-63-8 ]
[ 15165-05-6 ]

Reference： [1]Journal of Heterocyclic Chemistry,1989,vol. 26,p. 635 - 637

20
[ 13420-63-8 ]
[ 5101-70-2 ]

Reference： [1]Journal of Heterocyclic Chemistry,1989,vol. 26,p. 635 - 637

21
[ 13420-63-8 ]
[ 54921-08-3 ]

Reference： [1]Collection of Czechoslovak Chemical Communications,1974,vol. 39,p. 333 - 354

22
[ 13420-63-8 ]
[ 54957-28-7 ]

Reference： [1]Collection of Czechoslovak Chemical Communications,1974,vol. 39,p. 333 - 354

23
[ 13420-63-8 ]
[ 19541-96-9 ]
[ 364727-83-3 ]

Yield	Reaction Conditions	Operation in experiment
28%		Reference Example 2-22 6-Chloro-2-[[3-methyl-1-(2-pyridinyl)-1H-pyrazol-5-yl]amino]benzoic acid Following the procedure described in Reference Example 2-5, the title compound was prepared from <strong>[13420-63-8]2-chloro-6-iodobenzoic acid</strong> and 3-methyl-1-(2-pyridinyl)-1H-pyrazol-5-ylamine (28% yield). mp: 201-202 C. (recrystallized from ethanol). NMR (DMSO-d6) delta: 2.22 (3H, s), 6.12 (1H, s), 7.10 (1H, dd, J=1.0 Hz, 7.8 Hz), 7.32 (1H, ddd, J=1.0 Hz, 5.0 Hz, 7.0 Hz), 7.41 (1H, dd, J=7.4 Hz, 7.8 Hz), 7.52 (1H, dd, J=1.0 Hz, 8.4 Hz), 7.88 (1H, dd, J=1.0 Hz, 7.4 Hz), 8.01 (1H, ddd, J=1.8 Hz, 7.0 Hz, 8.4 Hz), 8.42 (1H, ddd, J=0.8 Hz, 1.8 Hz, 5.0 Hz), 11.35 (1H, br s), hidden (1H).

Reference： [1]Patent: US2003/187014,2003,A1

24
[ 2148-56-3 ]
[ 13420-63-8 ]

Yield	Reaction Conditions	Operation in experiment
73%	With hydrogenchloride; potassium iodide; sulfuric acid; sodium nitrite; In water;	Reference Example 2-21 2-Chloro-6-iodobenzoic acid The title compound was prepared according to the method described in Collection Czechoslov. Chem. Commn., vol.40, p.719 (1975). To an ice-cold mixture of 2-amino-6-chlorobenzoic acid (10.0 g, 58.3 mmol) and conc. hydrochloric acid (50 mL), was added dropwise a solution of sodium nitrite (4.42 g, 64.1 mmol) in water (10 mL). Furthermore, a solution of potassium iodide (14.5 g, 87.5 mmol) and conc. sulfuric acid (4 mL) in water (30 mL) was added thereto at the same temperature, and the mixture was heated to 100 C. and stirred for 2 hours. The reaction mixture was allowed to cool to room temperature, poured into an aqueous sodium thiosulfate solution, and organic matter was extracted with ethyl acetate. The extract was washed with saturated brine and water and dried over anhydrous sulfuric acid, and the solvent was evaporated under reduced pressure. The resulting crude crystals were collected by filtration, washed with hexane/diethylether, and air dried to give the title compound (12.1 g, 73% yield). NMR (CDCl3) delta: 7.20 (1H, dd, J=2.6 Hz, 8.8 Hz), 7.97 (1H, d, J=8.8 Hz), 7.99 (1H, d, J=2.6 Hz), hidden (1H).
2 g	With hydrogenchloride; sulfuric acid; potassium iodide; sodium nitrite; In water; at 0℃; for 2h;Reflux;	To the cold solution of 2-amino-6-chlorobenzoic acid (2.0 g, 11.6 mmol) in cone. HC1 (10 mL) was added aq. solution of sodium nitrite (0.8 g, 11.6 mmol) at 0 C followed by addition of solution of potassium iodide (2.88 g, 17.4 mmol) in water and cone, sulphuric acid (1 mL). The reaction mixture was refluxed for 2 h. The reaction mass was washed with sodium metabisulphate solution and extracted with ethyl acetate. The organic layer was dried over anhydrous sodium sulphate and concentrated to afford 2.0 g of desired product.1H NMR (300 MHz, DMSO d6): delta 7.08 (t, J=7.8 Hz, 1H), 7.42 (d, J- 8.4 Hz, 1H), 7.76 (d, J = 7.8 Hz, 1H), 8.37 (br s, 1H); MS (m/z): 280.59 (M)-

Reference： [1]Patent: US2003/187014,2003,A1
[2]Patent: WO2013/186692,2013,A1 .Location in patent: Page/Page column 89; 90
[3]Organic Letters,2018,vol. 20,p. 345 - 348

25
[ 13420-63-8 ]
[ 945543-21-5 ]

Yield	Reaction Conditions	Operation in experiment
18%		EXAMPLE 187; 2-(2-Chloro-6-iodo-benzyl)-4,5-dihydro-1H-imidazole; a) (2-Chloro-6-iodo-phenyl)-methanol; To a solution of 47.5 g (168 mmol) <strong>[13420-63-8]2-chloro-6-iodo-benzoic acid</strong> in 300 ml tetrahydrofuran was added dropwise 420 ml (420 mmol) borane-tetrahydrofuran complex (1 M solution in tetrahydrofuran) over 30 min and then the reaction mixture was heated at 45 C. for 16 hours. 40 ml Methanol was added dropwise and then 70 ml of 25% aqueous hydrochloric acid was added dropwise, and the reaction mixture was heated at reflux for 2 hours. After cooling to room temperature the mixture was diluted with ethyl acetate and washed sequentially with water, saturated brine, 2 N aqueous sodium hydroxide solution, water and saturated brine. The organic phases was separated and dried over Na2SO4, filtered and concentrated in vacuo to afford a brown oil. The residue was taken up in 300 ml diethyl ether and the mixture was stirred for 10 min at 0 C. before being filtered. The filtrate was concentrated in vacuo and the residue was purified by chromatography (silica gel, ethyl acetate/heptane 1:3) to afford 8.17 g (18%) of the title compound as an orange crystalline solid. MS (EI): 270.0 (30%) & 268.0 (100%) (M+·).

Reference： [1]Organic Letters,2018,vol. 20,p. 4627 - 4631
[2]Patent: US2007/197621,2007,A1 .Location in patent: Page/Page column 58
[3]Organic Letters,2018,vol. 20,p. 345 - 348

26
[ 13420-63-8 ]
[ 1408445-11-3 ]

Reference： [1]Chemical Communications,2012,vol. 48,p. 10748 - 10750,3

27
[ 13420-63-8 ]
[ 100-51-6 ]
[ 1408443-24-2 ]

Yield	Reaction Conditions	Operation in experiment
	With dmap; dicyclohexyl-carbodiimide; In dichloromethane; at 20 - 25℃;	General procedure: To a stirred solution of 2-iodobenzoic acids a (10 mmol) in CH2Cl2, was added DCC (dicyclohexylcarbodiimide, 11 mmol), DMAP (Dimethylaminopyridine, 2 mmol) and alcohols b (10 mmol) in sequence. The resulting solution was stirred overnight at room temperature then filtered through a sand core funnel and washed with diethyl ether (2 x 40mL). The combined organic layers were washed with water, brine, dried over Na2SO4, and concentrated under reduced pressure. The crude material was purified by flash column chromatography to obtain the pure product c in moderate to good yields. To a soluton of 2-iodobenzoates c in Et3N (5 mL) was added PdCl2 (PPh3)2 (4 mol %) and CuI (2 mol %) and the reaction vial was flushed with Ar and the reaction mixture was stirred for 5 minutes. A solution of propargyl alcohols d (1.05 equiv) in Et3N (5 mL) were then added dropwise through a syringe for 5 minutes. The resulting solution was stirred at room temperature overnight. When the reaction was considered complete as determined by TLC analysis, the mixture was quenched by addition of saturated aqueous ammonium chloride (10 mL) and extracted with ethyl ether (3 x 40 mL). The combined organic layers were washed with water, brine, dried over Na2SO4, and concentrated under reduced pressure. The crude material was purified by flash column chromatography to give 1.

Reference： [1]Chemical Communications,2012,vol. 48,p. 10748 - 10750,3
[2]Tetrahedron Letters,2016,vol. 57,p. 5497 - 5500

28
[ 13420-63-8 ]
[ 100-51-6 ]
[ 1408444-14-3 ]

Reference： [1]Chemical Communications,2012,vol. 48,p. 10748 - 10750,3

29
[ 78-67-1 ]
[ 13420-63-8 ]
2-Chloro-N-(2-cyanopropan-2-yl)-6-iodo-N-isobutyrylbenzamide [ No CAS ]

Reference： [1]Advanced Synthesis and Catalysis,2015,vol. 357,p. 71 - 76

30
[ 13420-63-8 ]
1-chloro-2,3-diiodobenzene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
83%	With N-iodo-succinimide; In 1,2-dichloro-ethane; for 24h;Photolysis; Reflux;	General procedure: A mixture of ortho-diiodobenzoic acid derivative (2.67 mmol,1.0 equiv.), NIS (2.0 equiv.), and 1,2-dichloroethane (DCE; 10 mL) were added to a flame-dried 100 mL round-bottom flask, and the mixture was irradiated with 100 W (tungsten lamp) under reflux conditions for 24 h. The reaction mixture was then cooled to room temperature. The mixture was then washed withsaturated NaHSO3, saturated NaHCO3, and brine. The organic layers were collected and then dried over anhydrous Na2SO4, filtered, and concentrated in a rotary evaporator. The residue was then purified by flash chromatography on silica gel (100% hexane) to give the desired iodinated product.

Reference： [1]Australian Journal of Chemistry,2015,vol. 68,p. 912 - 918

31
[ 13420-63-8 ]
C₄₄H₂₆Cl₂O₄ [ No CAS ]

Reference： [1]Tetrahedron Letters,2016,vol. 57,p. 5497 - 5500

32
[ 13420-63-8 ]
[ 1408444-14-3 ]

Reference： [1]Tetrahedron Letters,2016,vol. 57,p. 5497 - 5500

33
[ 75-09-2 ]
[ 13420-63-8 ]
5-chloro-4H-benzo[d][1,3]dioxin-4-one [ No CAS ]

Reference： [1]New Journal of Chemistry,2017,vol. 41,p. 4776 - 4778

34
[ 13420-63-8 ]
[ 51738-07-9 ]

Reference： [1]Organic Letters,2018,vol. 20,p. 345 - 348

35
[ 13420-63-8 ]
[ 139553-32-5 ]

Reference： [1]Organic Letters,2018,vol. 20,p. 345 - 348

36
[ 13420-63-8 ]
3-(2-chloro-6-iodophenyl)-N-methylpropanamide [ No CAS ]

Reference： [1]Organic Letters,2018,vol. 20,p. 345 - 348

37
[ 13420-63-8 ]
5-chloro-1-methyl-8-morpholino-3,4-dihydroquinolin-2(1H)-one [ No CAS ]

Reference： [1]Organic Letters,2018,vol. 20,p. 345 - 348

38
[ 13420-63-8 ]
[ 1035263-31-0 ]

Reference： [1]Organic Letters,2018,vol. 20,p. 4627 - 4631

39
[ 13420-63-8 ]
[2-O-(2-chloro-6-iodobenzyl)-3,4,6-tri-O-benzyl-β-D-glucopyranosyl]tri-n-butylstannane [ No CAS ]

Reference： [1]Organic Letters,2018,vol. 20,p. 4627 - 4631

40
[ 13420-63-8 ]
(2R,3R,4R,4aS,10bS)-3,4-bis(benzyloxy)-2-((benzyloxy)methyl)-7-chloro-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]isochromene [ No CAS ]

Reference： [1]Organic Letters,2018,vol. 20,p. 4627 - 4631

41
[ 13420-63-8 ]
[ 1126425-92-0 ]

Reference： [1]Organic Letters,2020

42
[ 13420-63-8 ]
[ 16386-65-5 ]

Reference： [1]Organic Letters,2020

43
[ 13420-63-8 ]
pyonitrin D [ No CAS ]

Reference： [1]Organic Letters,2020

44
[ 13420-63-8 ]
[ 84483-28-3 ]
C₆H₅ClI⁽¹⁵⁾N [ No CAS ]

Reference： [1]Organic Letters,2020

45
[ 13420-63-8 ]
[ 1126425-86-2 ]

Reference： [1]Organic Letters,2020

46
[ 13420-63-8 ]
[ 75102-75-9 ]

Reference： [1]Organic Letters,2020
[2]Organic Letters,2020

47
[ 13420-63-8 ]
pyonitrin A [ No CAS ]

Reference： [1]Organic Letters,2020
[2]Organic Letters,2020
[3]Organic Letters,2020

48
[ 13420-63-8 ]
[ 365564-11-0 ]
[ 1126425-86-2 ]
C₁₉H₂₉ClN⁽¹⁵⁾NSi [ No CAS ]

Reference： [1]Organic Letters,2020

49
[ 13420-63-8 ]
[ 365564-11-0 ]
C₁₀H₉ClN⁽¹⁵⁾N [ No CAS ]
[ 75102-75-9 ]

Reference： [1]Organic Letters,2020

50
[ 13420-63-8 ]
[ 83053-39-8 ]
[ 365564-11-0 ]
pyonitrin A [ No CAS ]
C₂₀H₁₂ClN₂⁽¹⁵⁾NOS [ No CAS ]

Reference： [1]Organic Letters,2020

51
[ 13420-63-8 ]
[ 83053-39-8 ]
[ 365564-11-0 ]
C₂₀H₁₄ClN₂⁽¹⁵⁾NOS [ No CAS ]
C₂₀H₁₄ClN₃OS [ No CAS ]

Reference： [1]Organic Letters,2020

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Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
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.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
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
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
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. 13420-63-8 ]

Quality Control of [ 13420-63-8 ]

Related Doc. of [ 13420-63-8 ]

Product Details of [ 13420-63-8 ]

Calculated chemistry of [ 13420-63-8 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 13420-63-8 ]

Application In Synthesis of [ 13420-63-8 ]

[ 13420-63-8 ] Synthesis Path-Upstream 1~4

[ 13420-63-8 ] Synthesis Path-Downstream 1~51

Related Functional Groups of [ 13420-63-8 ]

Aryls

Chlorides

Carboxylic Acids

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 13420-63-8 ]