3-fluoro-4-(trifluoromethoxy)benzoic acid

• ChemBase ID: 93765
• Molecular Formular: C8H4F4O3
• Molecular Mass: 224.1091728
• Monoisotopic Mass: 224.00965687
• SMILES: OC(=O)c1cc(c(cc1)OC(F)(F)F)F
• Canonical SMILES: Fc1cc(ccc1OC(F)(F)F)C(=O)O
• InChI: InChI=1S/C8H4F4O3/c9-5-3-4(7(13)14)1-2-6(5)15-8(10,11)12/h1-3H,(H,13,14)
• InChIKey: PIBFTHWKVKHHMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(trifluoromethoxy)benzoic acid
• IUPAC Traditional name: 3-fluoro-4-(trifluoromethoxy)benzoic acid
• Synonyms: 3-Fluoro-4-(trifluoromethoxy)benzoic acid; 3-Fluoro-4-(trifluoromethoxy)benzoic acid; 3-Fluoro-4-(trifluoromethoxy)benzoic acid 97%; 3-氟-4-(三氟甲氧基)苯甲酸

Database IDs

• CAS Number: 886498-89-1
• MDL Number: MFCD06660202
• PubChem SID: 162080431
• PubChem CID: 2783356

CALCULATED PROPERTIES

• Acid pKa: 3.9429393
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6403061
• LogD (pH = 7.4): 0.013763749
• Log P: 3.2046423
• Molar Refractivity: 36.6009 cm^3
• Polarizability: 14.803374 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-97°C; 98-101°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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%