2,3,5-trifluorobenzoic acid

• ChemBase ID: 8145
• Molecular Formular: C7H3F3O2
• Molecular Mass: 176.0927296
• Monoisotopic Mass: 176.008514
• SMILES: O=C(O)c1cc(cc(c1F)F)F
• Canonical SMILES: Fc1cc(F)c(c(c1)C(=O)O)F
• InChI: InChI=1S/C7H3F3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)
• InChIKey: CPZROMDDCPPFOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trifluorobenzoic acid
• IUPAC Traditional name: 2,3,5-trifluorobenzoic acid
• Synonyms: 2,3,5-Trifluorobenzoic acid 98%; 2,3,5-Trifluorobenzoic acid; 2,3,5-Trifluorobenzoic acid; 2,3,5-三氟苯甲酸

Database IDs

• CAS Number: 654-87-5
• MDL Number: MFCD00061200
• PubChem SID: 160971452
• PubChem CID: 2776991

CALCULATED PROPERTIES

• Acid pKa: 2.644479
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7137385
• LogD (pH = 7.4): -1.4454718
• Log P: 2.0589345
• Molar Refractivity: 33.9634 cm^3
• Polarizability: 12.192295 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-114°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%; 98%