2-Chloro-3-(trifluoromethyl)benzoic Acid - CAS 39226-97-6
Catalog: |
BB023898 |
Product Name: |
2-Chloro-3-(trifluoromethyl)benzoic Acid |
CAS: |
39226-97-6 |
Synonyms: |
2-chloro-3-(trifluoromethyl)benzoic acid; 2-chloro-3-(trifluoromethyl)benzoic acid |
IUPAC Name: | 2-chloro-3-(trifluoromethyl)benzoic acid |
Description: | 2-Chloro-3-(trifluoromethyl)benzoic Acid (CAS# 39226-97-6) is a reactant in the preparation of trifluoromethylphenyl as P2 for ketoamide-based cathepsin S inhibitors. |
Molecular Weight: | 224.56 |
Molecular Formula: | C8H4ClF3O2 |
Canonical SMILES: | C1=CC(=C(C(=C1)C(F)(F)F)Cl)C(=O)O |
InChI: | InChI=1S/C8H4ClF3O2/c9-6-4(7(13)14)2-1-3-5(6)8(10,11)12/h1-3H,(H,13,14) |
InChI Key: | AXOAWWUSRZCGKS-UHFFFAOYSA-N |
Boiling Point: | 280.3 °C at 760 mmHg |
Density: | 1.523 g/cm3 |
MDL: | MFCD00792415 |
LogP: | 3.05700 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2020223548-A1 | Inhibiting usp36 | 20190430 |
CN-107488146-A | ICD derivative and its preparation method and application | 20170518 |
CN-110088108-A | Substituted pyrazolo azepine * -4- ketone and its purposes as phosphodiesterase inhibitors | 20161212 |
CN-110099905-A | Substituted pyrazolo azepine * -8- ketone and its purposes as phosphodiesterase inhibitors | 20161212 |
EP-3551633-A1 | Substituted pyrazoloazepin-4-ones and their use as phosphodiesterase inhibitors | 20161212 |
Complexity: | 229 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 223.9851915 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 223.9851915 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 37.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3 |
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