3,4-bis(trifluoromethyl)benzoic acid

• ChemBase ID: 94716
• Molecular Formular: C9H4F6O2
• Molecular Mass: 258.1172792
• Monoisotopic Mass: 258.01154869
• SMILES: OC(=O)c1cc(c(cc1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(c(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H4F6O2/c10-8(11,12)5-2-1-4(7(16)17)3-6(5)9(13,14)15/h1-3H,(H,16,17)
• InChIKey: BAHWMAXSOZBJDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-bis(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 3,4-bis(trifluoromethyl)benzoic acid
• Synonyms: 3,4-Bis(trifluoromethyl)benzoic acid 98%

Database IDs

• CAS Number: 133804-66-7
• MDL Number: MFCD07779330
• PubChem SID: 162081370
• PubChem CID: 21660694

CALCULATED PROPERTIES

• Acid pKa: 3.914004
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7943257
• LogD (pH = 7.4): 0.18022582
• Log P: 3.3865256
• Molar Refractivity: 45.2616 cm^3
• Polarizability: 15.781907 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant