2-fluoro-3-(trifluoromethoxy)benzoic acid

• ChemBase ID: 98939
• Molecular Formular: C8H4F4O3
• Molecular Mass: 224.1091728
• Monoisotopic Mass: 224.00965687
• SMILES: Fc1c(cccc1OC(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1F)OC(F)(F)F
• InChI: InChI=1S/C8H4F4O3/c9-6-4(7(13)14)2-1-3-5(6)15-8(10,11)12/h1-3H,(H,13,14)
• InChIKey: VUFVRYWIHCPNGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3-(trifluoromethoxy)benzoic acid
• IUPAC Traditional name: 2-fluoro-3-(trifluoromethoxy)benzoic acid
• Synonyms: 3-Carboxy-alpha,alpha,alpha,2-tetrafluoroanisole; 2-Fluoro-3-(trifluoromethoxy)benzoic acid

Database IDs

• MDL Number: MFCD12026477
• PubChem SID: 162085264
• PubChem CID: 45933734

CALCULATED PROPERTIES

• Acid pKa: 3.0491498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7870623
• LogD (pH = 7.4): -0.26381657
• Log P: 3.2046423
• Molar Refractivity: 36.6009 cm^3
• Polarizability: 14.804824 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-125°C

Safety Information

• Storage Warning: Irritant