3-fluoro-2-(trifluoromethyl)benzoic acid

• ChemBase ID: 7098
• Molecular Formular: C8H4F4O2
• Molecular Mass: 208.1097728
• Monoisotopic Mass: 208.01474225
• SMILES: c1cc(c(c(c1)C(=O)O)C(F)(F)F)F
• Canonical SMILES: OC(=O)c1cccc(c1C(F)(F)F)F
• InChI: InChI=1S/C8H4F4O2/c9-5-3-1-2-4(7(13)14)6(5)8(10,11)12/h1-3H,(H,13,14)
• InChIKey: CDGGKKODENBDJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 3-fluoro-2-(trifluoromethyl)benzoic acid
• Synonyms: 3-Fluoro-2-(trifluoromethyl)benzoic acid; 3-Fluoro-2-(trifluoromethyl)benzoic acid; 3-Fluoro-2-trifluoromethylbenzoic acid; 3-氟-2-(三氟甲基)苯甲酸

Database IDs

• CAS Number: 261951-80-8
• MDL Number: MFCD01631565
• PubChem SID: 160970405
• PubChem CID: 2774780

CALCULATED PROPERTIES

• Acid pKa: 2.786789
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -9.680909E-4
• LogD (pH = 7.4): -0.84368616
• Log P: 2.651379
• Molar Refractivity: 39.5043 cm^3
• Polarizability: 13.9839 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

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%