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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 : |
|
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 |
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 |
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 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
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 |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.6 |
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: |
* 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.
Yield | Reaction Conditions | Operation 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. |
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