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[ CAS No. 31719-77-4 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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3d Animation Molecule Structure of 31719-77-4
Chemical Structure| 31719-77-4
Chemical Structure| 31719-77-4
Structure of 31719-77-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 31719-77-4 ]

CAS No. :31719-77-4 MDL No. :MFCD00191922
Formula : C8H7ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :PBSUMBYSVFTMNG-UHFFFAOYSA-N
M.W : 170.59 Pubchem ID :241752
Synonyms :

Calculated chemistry of [ 31719-77-4 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.16
TPSA : 37.3 Ų

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) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : 2.07
Log Po/w (WLOGP) : 1.97
Log Po/w (MLOGP) : 2.25
Log Po/w (SILICOS-IT) : 2.18
Consensus Log Po/w : 1.99

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.47
Solubility : 0.574 mg/ml ; 0.00336 mol/l
Class : Soluble
Log S (Ali) : -2.48
Solubility : 0.562 mg/ml ; 0.00329 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.79
Solubility : 0.279 mg/ml ; 0.00164 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.29

Safety of [ 31719-77-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H302+H312+H332-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 31719-77-4 ]

* 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 [ 31719-77-4 ]
  • Downstream synthetic route of [ 31719-77-4 ]

[ 31719-77-4 ] Synthesis Path-Upstream   1~8

  • 1
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YieldReaction ConditionsOperation in experiment
95.6 %Chromat. With manganese(ll) chloride In tetrachloromethane; chloroform at 40 - 50℃; for 12 h; Inert atmosphere; Autoclave 50ml of chloroform and 20ml of carbon tetrachloride were placed in an autoclave. To this was added benzoyl chloride 0.1mol, paraformaldehyde 0.13mol, and anhydrous manganese dichloride 0.02mol, charged with nitrogen to 0.5Mpa. The reaction was set at 40-50°C for 12h. It was then cooled to room temperature. Vent out nitrogen. The reaction solution was poured into 100ml of ice water and stirred for 0.5h. Still layered. The organic layer was concentrated under reduced pressure to obtain a crude product. The crude product is sampled for HPLC analysis. The crude product contains benzoic acid 0.5percent and 3-(chloromethyl)benzoic acid 95.6percent.
Reference: [1] Patent: CN105384620, 2016, A, . Location in patent: Paragraph 0038; 0039
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YieldReaction ConditionsOperation in experiment
6.6 %Chromat. With copper(l) chloride In dichloromethane at 40 - 45℃; for 5 h; Inert atmosphere; Autoclave 80ml of dichloromethane was placed in an autoclave. To this was added benzoyl chloride 0.1mol, paraformaldehyde 0.15mol, and anhydrous cupric chloride 0.025mol, charged with nitrogen to 0.4Mpa. The reaction was set at 40-45°C for 5h. It was then cooled to room temperature. Vent out nitrogen. The reaction solution was poured into 100ml of ice water and stirred for 0.5h. Still layered. The organic layer was concentrated under reduced pressure to obtain a crude product. The crude product is sampled for HPLC analysis. The crude product contains benzoic acid 6.6percent and 3-(chloromethyl)benzoic acid 89.1percent.
Reference: [1] Patent: CN105384620, 2016, A, . Location in patent: Paragraph 0034; 0035
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Reference: [1] Russian Journal of Organic Chemistry, 1995, vol. 31, # 8, p. 1084 - 1088[2] Zhurnal Organicheskoi Khimii, 1995, vol. 31, # 8, p. 1191 - 1196
[3] Russian Journal of Organic Chemistry, 1994, vol. 30, # 12, p. 1946 - 1980[4] Zhurnal Organicheskoi Khimii, 1994, vol. 30, # 12, p. 1847 - 1881
[5] Bioorganic and medicinal chemistry letters, 2002, vol. 12, # 17, p. 2475 - 2478
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  • [ 34040-63-6 ]
Reference: [1] Yakugaku Zasshi, 1950, vol. 70, p. 535[2] Chem.Abstr., 1951, p. 6171
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Reference: [1] Chemische Berichte, 1891, vol. 24, p. 2422
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Reference: [1] Patent: DE951927, 1952, ,
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YieldReaction ConditionsOperation in experiment
69% at 0℃; for 0.5 h; 30 ml of methyllithium are added, dropwise, at 0° C., to 4 g (23.4 mmol) of 3-chloromethylbenzoic acid in 250 ml of anhydrous ethyl ether. At the end of the addition, the solution is again stirred at 0° C. for 30 minutes. Water is then slowly added and then the mixture is acidified with hydrochloric acid. The organic phase is washed several times with water, dried over magnesium sulphate and then concentrated. The residue is purified on a silica column (ethyl acetate 5-heptane 95). [00353] M=2.7 g. Y=69percent. 1H NMR (CDCl3): 2.62 (3H, s), 4.63 (2H, s), 7.44-7.50 (1H, t), 7.59-7.62 (1H, d, J=7.6 Hz), 7.89-7.93 (1H, d, J=6.5 Hz), 7.97 (1H, s).
Reference: [1] Patent: US6689922, 2004, B1, . Location in patent: Page column 20-21
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  • [ 876-03-9 ]
Reference: [1] Patent: US2003/109547, 2003, A1,
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