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[ CAS No. 104-93-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 104-93-8
Chemical Structure| 104-93-8
Chemical Structure| 104-93-8
Structure of 104-93-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 104-93-8 ]

CAS No. :104-93-8 MDL No. :MFCD00008413
Formula : C8H10O Boiling Point : -
Linear Structure Formula :- InChI Key :CHLICZRVGGXEOD-UHFFFAOYSA-N
M.W : 122.16 Pubchem ID :7731
Synonyms :
4-Methoxytoluene
Chemical Name :1-Methoxy-4-methylbenzene

Calculated chemistry of [ 104-93-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.9
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 2.66
Log Po/w (WLOGP) : 2.0
Log Po/w (MLOGP) : 2.14
Log Po/w (SILICOS-IT) : 2.31
Consensus Log Po/w : 2.25

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.7
Solubility : 0.243 mg/ml ; 0.00199 mol/l
Class : Soluble
Log S (Ali) : -2.51
Solubility : 0.382 mg/ml ; 0.00312 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.87
Solubility : 0.167 mg/ml ; 0.00136 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 104-93-8 ]

Signal Word:Danger Class:3
Precautionary Statements:P273-P280 UN#:1993
Hazard Statements:H225-H302-H315-H361-H412 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 104-93-8 ]

* 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 [ 104-93-8 ]
  • Downstream synthetic route of [ 104-93-8 ]

[ 104-93-8 ] Synthesis Path-Upstream   1~40

  • 1
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YieldReaction ConditionsOperation in experiment
92% With sodium bromate; 2,2'-azobis-(2,4-dimethylvaleronitrile); sulfuric acid; sodium bromide In dichloromethane; waterReflux p-methylanisole (4.9 g, 40 mmol), sodium bromate (2.1 g, 14 mmol), sodium bromide (2.9 g, 28 mmol) and dichloromethane (30 mL)(0.1 g of ABVN dissolved in 10 mL of dichloromethane) was added to the reaction vessel of the reflux condenser, thermometer and tail gas absorber, heated to reflux, and rapidly added to the total volume of the initiator solution,Sulfuric acid (2.1 g, 21 mmol concentrated sulfuric acid diluted with 1.0 mL of water) and the remaining initiator solution were slowly added dropwise and subjected to gas chromatographyAfter completion of the reaction, the mixture was cooled to room temperature, saturated sodium bisulfite solution (10 mL) was added, stirred to red to fade, allowed to stand,(10 mL x 2), the organic phases were combined and washed with saturated sodium chloride solution, dried and concentrated. The crude product was purified by column chromatography (eluent: ethyl acetate: petroleum ether = 1: 80, volume ratio) to give 7.4 g of p-methoxybenzyl bromide in a yield of 92percent. The product was a colorless liquid
Reference: [1] Green Chemistry, 2011, vol. 13, # 4, p. 928 - 933
[2] Patent: CN107098791, 2017, A, . Location in patent: Paragraph 0061-0063
[3] Advanced Synthesis and Catalysis, 2018, vol. 360, # 21, p. 4197 - 4204
[4] Huaxue Xuebao, 1959, vol. 25, p. 277,285[5] Chem.Abstr., 1960, p. 17306
[6] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1976, p. 1104 - 1111
[7] Phosphorus, Sulfur and Silicon and the Related Elements, 1990, vol. 53, # 1-4, p. 43 - 67
[8] Bulletin des Societes Chimiques Belges, 1985, vol. 94, # 8, p. 597 - 604
[9] Phosphorus, Sulfur and Silicon and the Related Elements, 1993, vol. 80, # 1-4, p. 81 - 84
[10] Journal of Organic Chemistry, 1992, vol. 57, # 10, p. 2967 - 2970
[11] Journal of Organic Chemistry, 1994, vol. 59, # 16, p. 4473 - 4481
[12] Journal of Organic Chemistry, 1995, vol. 60, # 18, p. 5961 - 5962
[13] Tetrahedron, 1997, vol. 53, # 40, p. 13811 - 13828
[14] Journal of Organic Chemistry, 1992, vol. 57, # 10, p. 2967 - 2970
[15] Journal of the American Chemical Society, 2007, vol. 129, # 27, p. 8443 - 8457
[16] Arkivoc, 2011, vol. 2011, # 10, p. 1 - 15
[17] Organic Letters, 2013, vol. 15, # 16, p. 4194 - 4197
[18] European Journal of Organic Chemistry, 2014, vol. 2014, # 16, p. 3402 - 3410
[19] Chemical Communications, 2015, vol. 51, # 32, p. 6925 - 6927
  • 2
  • [ 104-93-8 ]
  • [ 22002-45-5 ]
  • [ 2746-25-0 ]
Reference: [1] Synlett, 2003, # 5, p. 702 - 704
  • 3
  • [ 104-93-8 ]
  • [ 36942-56-0 ]
  • [ 22002-45-5 ]
  • [ 2746-25-0 ]
Reference: [1] Tetrahedron Letters, 2005, vol. 46, # 41, p. 7047 - 7050
  • 4
  • [ 104-93-8 ]
  • [ 685-87-0 ]
  • [ 2746-25-0 ]
  • [ 105-53-3 ]
Reference: [1] Journal of Organic Chemistry, 1992, vol. 57, # 10, p. 2967 - 2970
  • 5
  • [ 17988-20-4 ]
  • [ 104-93-8 ]
  • [ 2746-25-0 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1991, # 12, p. 3377 - 3378
  • 6
  • [ 56-23-5 ]
  • [ 128-08-5 ]
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  • [ 94-36-0 ]
  • [ 2746-25-0 ]
Reference: [1] Huaxue Xuebao, 1959, vol. 25, p. 277,285[2] Chem.Abstr., 1960, p. 17306
  • 7
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  • [ 75-36-5 ]
  • [ 1450-72-2 ]
Reference: [1] Tetrahedron Letters, 1986, vol. 27, # 27, p. 3183 - 3186
[2] Justus Liebigs Annalen der Chemie, 1909, vol. 364, p. 166
  • 8
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  • [ 108-24-7 ]
  • [ 1450-72-2 ]
  • [ 20628-07-3 ]
Reference: [1] Journal of the American Chemical Society, 1924, vol. 46, p. 1892
  • 9
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  • [ 1450-72-2 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1909, vol. 364, p. 166
[2] Journal of the American Chemical Society, 1915, vol. 37, p. 1845
[3] Justus Liebigs Annalen der Chemie, 1909, vol. 364, p. 166
  • 10
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  • [ 75-36-5 ]
  • [ 1450-72-2 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1909, vol. 364, p. 166
[2] Journal of the American Chemical Society, 1915, vol. 37, p. 1845
  • 11
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  • [ 108-24-7 ]
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Reference: [1] Journal of the American Chemical Society, 1924, vol. 46, p. 1892
  • 12
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YieldReaction ConditionsOperation in experiment
69% With aluminum (III) chloride In dichloromethane at 0 - 20℃; for 3 h; l-(2-Metho l)-ethanoneI -(2-M elhoxy-5-methy]-pheny])-ethanoncΛ solution of acetyl chloride (6.79 ml, 95.1 mmol). l-Methoxy-4-methyl-benzene (intermediate LXXXVII) (9.69 g, 79.4 mmol) in 50 ml of dichloromethane was added dropwise to a suspension of aluminium chloride (12.69 g, 95.1 mmol) in 50 ml of dichloromethane at 0 °C. rPhen the reaction mixture was stirred at room temperature for 3 hours. Then the reaction mixture was quenched with 1.5 N hydrochloric acid solution and extracted with dichloromethane. The combined organic extract was washed with water. brine, dried over anhydrous sodium sulphate and evaporated. The crude material was purified using column chromatography (silica gel 100-200 mesh, 15:85 ethylacetate:hexane) to afford l-(2-Methoxy-5-methyl-phenyl)-ethanone in 69 percent yield. Ί-Ι NMR (400 MHz, CDCI3): 7.528 (s, JH), 7.247 (bs, lH), 6.852-6.873 (d, 111, J=8.4 Hz), 3.881 (s, 3H), 2.601 (s, 3H), 2.299 (s, 3H).
Reference: [1] Patent: WO2012/90219, 2012, A2, . Location in patent: Page/Page column 86
[2] Chemische Berichte, 1928, vol. 61, p. 1999
[3] Vikram, 1959, vol. 3, # 1, p. 1,3
  • 13
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  • [ 64-19-7 ]
  • [ 20628-07-3 ]
Reference: [1] Tetrahedron Letters, 2003, vol. 44, # 28, p. 5343 - 5345
[2] Tetrahedron, 2004, vol. 60, # 48, p. 10843 - 10850
[3] Tetrahedron Letters, 2007, vol. 48, # 24, p. 4199 - 4202
[4] Journal of Organic Chemistry, 1996, vol. 61, # 26, p. 9546 - 9547
[5] Monatshefte fur Chemie, 2009, vol. 140, # 1, p. 73 - 78
  • 14
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  • [ 108-24-7 ]
  • [ 20628-07-3 ]
Reference: [1] Tetrahedron Letters, 2002, vol. 43, # 36, p. 6331 - 6333
[2] Journal of the American Chemical Society, 2016, vol. 138, # 27, p. 8400 - 8403
[3] Zhurnal Obshchei Khimii, 1943, vol. 13, p. 195,199[4] Chem.Abstr., 1944, p. 1483
  • 15
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Reference: [1] Journal of the American Chemical Society, 1958, vol. 80, p. 2453,2456
  • 16
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  • [ 108-24-7 ]
  • [ 1450-72-2 ]
  • [ 20628-07-3 ]
Reference: [1] Journal of the American Chemical Society, 1924, vol. 46, p. 1892
  • 17
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  • [ 108-24-7 ]
  • [ 75-36-5 ]
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Reference: [1] Journal of the American Chemical Society, 1957, vol. 79, p. 3582,3585
  • 18
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  • [ 76893-86-2 ]
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Reference: [1] Journal of Organic Chemistry, 1997, vol. 62, # 1, p. 130 - 136
  • 19
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  • [ 108-24-7 ]
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Reference: [1] Journal of the American Chemical Society, 1924, vol. 46, p. 1892
  • 20
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  • [ 2314-37-6 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1986, vol. 25, p. 1004 - 1005
  • 21
  • [ 2403-50-1 ]
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  • [ 13807-89-1 ]
Reference: [1] Gazzetta Chimica Italiana, 1991, vol. 121, # 9, p. 445 - 447
  • 22
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  • [ 13807-89-1 ]
  • [ 108-88-3 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1991, vol. 100, # 5, p. 421 - 424
  • 23
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  • [ 6640-27-3 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2014, vol. 5, # 10, p. 1162 - 1166
  • 24
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  • [ 22002-44-4 ]
  • [ 56180-49-5 ]
  • [ 6640-27-3 ]
  • [ 32133-80-5 ]
  • [ 54788-38-4 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1988, p. 385 - 392
  • 25
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  • [ 119-10-8 ]
  • [ 17484-36-5 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1980, # 11, p. 513 - 514
[2] Journal of the Chemical Society, Chemical Communications, 1980, # 11, p. 513 - 514
  • 26
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  • [ 108-24-7 ]
  • [ 119-10-8 ]
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Reference: [1] Journal of the Chemical Society, Chemical Communications, 1980, # 11, p. 513 - 514
  • 27
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  • [ 36942-56-0 ]
  • [ 22002-45-5 ]
  • [ 2746-25-0 ]
Reference: [1] Tetrahedron Letters, 2005, vol. 46, # 41, p. 7047 - 7050
  • 28
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  • [ 36942-56-0 ]
  • [ 22002-45-5 ]
Reference: [1] Tetrahedron Letters, 1990, vol. 31, # 14, p. 2007 - 2010
[2] Tetrahedron Letters, 1990, vol. 31, # 14, p. 2007 - 2010
  • 29
  • [ 104-93-8 ]
  • [ 6627-55-0 ]
  • [ 36942-56-0 ]
  • [ 22002-45-5 ]
Reference: [1] Tetrahedron Letters, 1982, vol. 23, # 16, p. 1673 - 1676
[2] Tetrahedron Letters, 1982, vol. 23, # 16, p. 1673 - 1676
  • 30
  • [ 104-93-8 ]
  • [ 1195-09-1 ]
  • [ 20734-74-1 ]
Reference: [1] Nature, 2013, vol. 499, # 7457, p. 192 - 196
  • 31
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  • [ 405-06-1 ]
  • [ 399-55-3 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2, 2002, # 5, p. 953 - 957
  • 32
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  • [ 4885-02-3 ]
  • [ 7083-19-4 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 7, p. 3438 - 3444
[2] Patent: US4367234, 1983, A,
  • 33
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  • [ 7083-19-4 ]
Reference: [1] Journal of the American Chemical Society, 1924, vol. 46, p. 1521
  • 34
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  • [ 74-90-8 ]
  • [ 7083-19-4 ]
Reference: [1] Chemische Berichte, 1898, vol. 31, p. 1151[2] Justus Liebigs Annalen der Chemie, 1907, vol. 357, p. 347
  • 35
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  • [ 68-12-2 ]
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Reference: [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1955, vol. 240, p. 2241
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  • [ 22002-44-4 ]
  • [ 56180-49-5 ]
  • [ 6640-27-3 ]
  • [ 32133-80-5 ]
  • [ 54788-38-4 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1988, p. 385 - 392
  • 37
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  • [ 117572-79-9 ]
Reference: [1] European Journal of Organic Chemistry, 2014, vol. 2014, # 19, p. 4115 - 4122
  • 38
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  • [ 874-90-8 ]
Reference: [1] European Journal of Organic Chemistry, 2014, vol. 2014, # 19, p. 4115 - 4122
  • 39
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  • [ 121-43-7 ]
  • [ 127972-00-3 ]
Reference: [1] Dalton Transactions, 2013, vol. 42, # 45, p. 15974 - 15986
  • 40
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  • [ 259209-21-7 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 23, p. 6240 - 6243
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