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[ CAS No. 65055-17-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 65055-17-6
Chemical Structure| 65055-17-6
Chemical Structure| 65055-17-6
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Product Details of [ 65055-17-6 ]

CAS No. :65055-17-6 MDL No. :MFCD00236215
Formula : C7H3Cl2FO Boiling Point : -
Linear Structure Formula :- InChI Key :DLZUHSFUBZTBQZ-UHFFFAOYSA-N
M.W : 193.00 Pubchem ID :2736548
Synonyms :

Calculated chemistry of [ 65055-17-6 ]      Expand+

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 : 0.0
Molar Refractivity : 41.59
TPSA : 17.07 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) : -5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : 3.25
Log Po/w (WLOGP) : 3.28
Log Po/w (MLOGP) : 3.05
Log Po/w (SILICOS-IT) : 3.4
Consensus Log Po/w : 2.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.42
Solubility : 0.0731 mg/ml ; 0.000379 mol/l
Class : Soluble
Log S (Ali) : -3.28
Solubility : 0.101 mg/ml ; 0.000522 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.86
Solubility : 0.0266 mg/ml ; 0.000138 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 65055-17-6 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405 UN#:3261
Hazard Statements:H314-H290 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 65055-17-6 ]

* 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 [ 65055-17-6 ]
  • Downstream synthetic route of [ 65055-17-6 ]

[ 65055-17-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 65055-17-6 ]
  • [ 403-16-7 ]
YieldReaction ConditionsOperation in experiment
92.8% With hydrogenchloride In sodium hydroxide; water 2 g of 3-chloro-4-fluorobenzoyl chloride (purity 99.6percent GC [a/a]) are carefully hydrolyzed in 4 g of 50percent strength sodium hydroxide solution and 20 g of water at 60° C.
The solution is then stirred for a further 2 hours at room temperature.
The mixture is then adjusted to a pH of 1 using conc. hydrochloric acid, and the precipitated 3-chloro-4-fluorobenzoic acid is filtered off with suction, washed with water and dried.
This gives 1.68 g of 3-chloro-4-fluorobenzoic acid in the form of a white powder.
Yield: 92.8percent of theory
melting point: 136° C. (lit: 136° C.)
Reference: [1] Patent: US6187952, 2001, B1,
  • 2
  • [ 67-56-1 ]
  • [ 65055-17-6 ]
  • [ 234082-35-0 ]
YieldReaction ConditionsOperation in experiment
97.29% at 60℃; for 1 h; Example 1 Preparation of methyl 3-chloro-4-fluoro-benzoate In a 250 ml four-necked round bottom flask, equipped with a mechanical stirrer, condenser and thermometer, 86.5 g of 3-chloro-4-fluoro-benzoic acid chloride are loaded and 28.1 g of anhydrous MeOH are added by a dosing funnel. The reaction is exothermic and spontaneously reaches 60°C. The methanol is metered keeping the temperature at about 60°. It is stirred for 1 hour then the excess methanol is distilled. In this way 80 g of yellow oil are obtained corresponding to the compound methyl 3-chloro-4-fluoro-benzoate. Yield 97.29percent.
Reference: [1] Patent: WO2003/95417, 2003, A1, . Location in patent: Page/Page column 6
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