5-fluoro-2-(trifluoromethoxy)benzoic acid

• ChemBase ID: 296686
• Molecular Formular: C8H4F4O3
• Molecular Mass: 224.1091728
• Monoisotopic Mass: 224.00965687
• SMILES: c1cc(c(cc1F)C(=O)O)OC(F)(F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)O)OC(F)(F)F
• InChI: InChI=1S/C8H4F4O3/c9-4-1-2-6(15-8(10,11)12)5(3-4)7(13)14/h1-3H,(H,13,14)
• InChIKey: JRQMLAPRSGFPRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(trifluoromethoxy)benzoic acid
• IUPAC Traditional name: 5-fluoro-2-(trifluoromethoxy)benzoic acid
• Synonyms: 5-Fluoro-2-(trifluoromethoxy)benzoic acid, JRD; 5-氟-2-(三氟甲氧基)苯甲酸, JRD

Database IDs

• MDL Number: MFCD11519333
• PubChem SID: 180682217
• PubChem CID: 54772407

CALCULATED PROPERTIES

• Acid pKa: 3.1738715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.90284365
• LogD (pH = 7.4): -0.24528426
• Log P: 3.2046423
• Molar Refractivity: 36.6009 cm^3
• Polarizability: 14.805381 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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%