3-chloro-2-fluoro-6-(trifluoromethyl)benzoic acid

• ChemBase ID: 7145
• Molecular Formular: C8H3ClF4O2
• Molecular Mass: 242.5548328
• Monoisotopic Mass: 241.9757699
• SMILES: c1cc(c(c(c1C(F)(F)F)C(=O)O)F)Cl
• Canonical SMILES: OC(=O)c1c(F)c(Cl)ccc1C(F)(F)F
• InChI: InChI=1S/C8H3ClF4O2/c9-4-2-1-3(8(11,12)13)5(6(4)10)7(14)15/h1-2H,(H,14,15)
• InChIKey: PCNHWBAPTNAREE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-fluoro-6-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 3-chloro-2-fluoro-6-(trifluoromethyl)benzoic acid
• Synonyms: 3-Chloro-2-fluoro-6-(trifluoromethyl)benzoic acid; 3-Chloro-2-fluoro-6-(trifluoromethyl)benzoic acid; 3-氯-2-氟-6-(三氟甲基)苯甲酸

Database IDs

• CAS Number: 186517-41-9
• EC Number: 000-000-0
• MDL Number: MFCD01631342
• PubChem SID: 160970452
• PubChem CID: 2773754

CALCULATED PROPERTIES

• Acid pKa: 2.1623502
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.13320076
• LogD (pH = 7.4): -0.26562488
• Log P: 3.2554238
• Molar Refractivity: 44.3091 cm^3
• Polarizability: 16.028236 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-98°C; 97°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%