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[ CAS No. 110877-64-0 ] {[proInfo.proName]}

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Chemical Structure| 110877-64-0
Chemical Structure| 110877-64-0
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Product Details of [ 110877-64-0 ]

CAS No. :110877-64-0 MDL No. :MFCD00077479
Formula : C7H3ClF2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :CGFMLBSNHNWJAW-UHFFFAOYSA-N
M.W : 192.55 Pubchem ID :737171
Synonyms :

Calculated chemistry of [ 110877-64-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.33
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) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.35
Log Po/w (XLOGP3) : 2.39
Log Po/w (WLOGP) : 3.16
Log Po/w (MLOGP) : 3.05
Log Po/w (SILICOS-IT) : 2.72
Consensus Log Po/w : 2.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.84
Solubility : 0.276 mg/ml ; 0.00143 mol/l
Class : Soluble
Log S (Ali) : -2.81
Solubility : 0.295 mg/ml ; 0.00153 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.95
Solubility : 0.217 mg/ml ; 0.00112 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 110877-64-0 ]

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

Application In Synthesis of [ 110877-64-0 ]

* 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 [ 110877-64-0 ]
  • Downstream synthetic route of [ 110877-64-0 ]

[ 110877-64-0 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 121872-94-4 ]
  • [ 110877-64-0 ]
YieldReaction ConditionsOperation in experiment
85.1% With hydrogenchloride; sodium hypochlorite In dichloromethane EXAMPLE 2
Preparation of 2-chloro-4,5-difluorobenzoic acid
To 19.1 g (0.1 mol) of 2-chloro-4,5-difluoroacetophenone, 280.4 g (0.4 mol) of a 12percent sodium hypochlorite aqueous solution was added, and the mixture was reacted under reflux for 4 hours.
After cooling, concentrated hydrochloric acid was dropwise added thereto until the pH became 1.
The formed white crystals were dissolved in methylene chloride and separated from the aqueous phase.
The separated aqueous phase was extracted twice with methylene chloride, and the extracts were added to the oil phase.
Then, the solvent was distilled off to obtain 16.4 g (yield: 85.1percent) of 2-chloro-4,5-difluorobenzoic acid as white crystal.
85.1% With hydrogenchloride; sodium hypochlorite In dichloromethane REFERENCE EXAMPLE 2
Preparation of 2-chloro 4,5-difluorobenzoic acid
To 19.1 g (0.1 mol) of 2-chloro-4,5-difluoroacetophenone, 280.4 g (0.4 mol) of a 12percent sodium hypochlorite aqueous solution was added, and the mixture was reacted under reflux for 4 hours.
After cooling, concentrated hydrochloric acid was dropwise added thereto until the pH became 1.
The formed white crystals were dissolved in methylene chloride and separated from the aqueous phase.
The separated aqueous phase was extracted twice with methylene chloride, and the extracts were added to the oil phase.
Then, the solvent was distilled off to obtain 16.4 g (yield: 85.1percent) of 2-chloro-4,5-difluorobenzoic acid as white crystal.
Reference: [1] Organic Preparations and Procedures International, 1991, vol. 23, # 5, p. 655 - 658
[2] Patent: US4994610, 1991, A,
[3] Patent: US5093515, 1992, A,
[4] Organic Preparations and Procedures International, 1996, vol. 28, # 2, p. 245 - 246
[5] Patent: EP342849, 1990, A3,
  • 2
  • [ 83506-93-8 ]
  • [ 110877-64-0 ]
Reference: [1] Patent: EP342849, 1990, A3,
  • 3
  • [ 133117-00-7 ]
  • [ 110877-64-0 ]
Reference: [1] Patent: US5093529, 1992, A,
  • 4
  • [ 540-80-7 ]
  • [ 83506-93-8 ]
  • [ 110877-64-0 ]
Reference: [1] Patent: US4833270, 1989, A,
  • 5
  • [ 7732-18-5 ]
  • [ 110877-64-0 ]
Reference: [1] Patent: US5093529, 1992, A,
  • 6
  • [ 136364-59-5 ]
  • [ 110877-64-0 ]
Reference: [1] Patent: US6008407, 1999, A,
[2] Patent: EP1094053, 2001, A1,
  • 7
  • [ 345-18-6 ]
  • [ 110877-64-0 ]
Reference: [1] Organic Preparations and Procedures International, 1991, vol. 23, # 5, p. 655 - 658
[2] Organic Preparations and Procedures International, 1991, vol. 23, # 5, p. 655 - 658
  • 8
  • [ 2106-05-0 ]
  • [ 110877-64-0 ]
Reference: [1] Organic Preparations and Procedures International, 1991, vol. 23, # 5, p. 655 - 658
[2] Organic Preparations and Procedures International, 1991, vol. 23, # 5, p. 655 - 658
  • 9
  • [ 696-02-6 ]
  • [ 110877-64-0 ]
Reference: [1] Organic Preparations and Procedures International, 1991, vol. 23, # 5, p. 655 - 658
[2] Organic Preparations and Procedures International, 1991, vol. 23, # 5, p. 655 - 658
[3] Organic Preparations and Procedures International, 1996, vol. 28, # 2, p. 245 - 246
  • 10
  • [ 133117-00-7 ]
  • [ 110877-64-0 ]
Reference: [1] Organic Preparations and Procedures International, 1991, vol. 23, # 5, p. 655 - 658
  • 11
  • [ 367-11-3 ]
  • [ 110877-64-0 ]
Reference: [1] Organic Preparations and Procedures International, 1996, vol. 28, # 2, p. 245 - 246
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