4-methyl-2-[4-(trifluoromethyl)phenyl]benzoic acid

• ChemBase ID: 71071
• Molecular Formular: C15H11F3O2
• Molecular Mass: 280.2418496
• Monoisotopic Mass: 280.07111425
• SMILES: C(c1ccc(c2c(C(=O)O)ccc(c2)C)cc1)(F)(F)F
• Canonical SMILES: Cc1ccc(c(c1)c1ccc(cc1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C15H11F3O2/c1-9-2-7-12(14(19)20)13(8-9)10-3-5-11(6-4-10)15(16,17)18/h2-8H,1H3,(H,19,20)
• InChIKey: FFXVVIXBXBQZLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[4-(trifluoromethyl)phenyl]benzoic acid
• IUPAC Traditional name: 4-methyl-2-[4-(trifluoromethyl)phenyl]benzoic acid
• Synonyms: 4-Methyl-2-[4-(trifluoromethyl)phenyl]benzoic acid

Database IDs

• MDL Number: MFCD18425410
• PubChem SID: 162036777
• PubChem CID: 11173537

CALCULATED PROPERTIES

• Acid pKa: 3.8736885
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0382586
• LogD (pH = 7.4): 1.442338
• Log P: 4.669324
• Molar Refractivity: 69.4653 cm^3
• Polarizability: 26.345963 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%