2-chloro-3-(trifluoromethyl)benzoic acid

• ChemBase ID: 7316
• Molecular Formular: C8H4ClF3O2
• Molecular Mass: 224.5643696
• Monoisotopic Mass: 223.98519171
• SMILES: c1cc(c(c(c1)C(=O)O)Cl)C(F)(F)F
• Canonical SMILES: OC(=O)c1cccc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C8H4ClF3O2/c9-6-4(7(13)14)2-1-3-5(6)8(10,11)12/h1-3H,(H,13,14)
• InChIKey: AXOAWWUSRZCGKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2-chloro-3-(trifluoromethyl)benzoic acid
• Synonyms: 3-Carboxy-2-chlorobenzotrifluoride; 2-Chloro-3-(trifluoromethyl)benzoic acid 98%; 2-Chloro-3-trifluoromethylbenzoic acid; 2-Chloro-3-(trifluoromethyl)benzoic acid; 2-Chloro-3-(trifluoromethyl)benzoic acid; 2-氯-3-(三氟甲基)苯甲酸

Database IDs

• CAS Number: 39226-97-6
• MDL Number: MFCD00792415
• PubChem SID: 160970623
• PubChem CID: 2736677

CALCULATED PROPERTIES

• Acid pKa: 2.9548573
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.60918456
• LogD (pH = 7.4): -0.36698925
• Log P: 3.112722
• Molar Refractivity: 44.0927 cm^3
• Polarizability: 16.071539 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-134°C; 132-136°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 97+%