3-methyl-5-(trifluoromethyl)benzoic acid

• ChemBase ID: 93210
• Molecular Formular: C9H7F3O2
• Molecular Mass: 204.1458896
• Monoisotopic Mass: 204.03981412
• SMILES: OC(=O)c1cc(cc(c1)C(F)(F)F)C
• Canonical SMILES: Cc1cc(cc(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C9H7F3O2/c1-5-2-6(8(13)14)4-7(3-5)9(10,11)12/h2-4H,1H3,(H,13,14)
• InChIKey: QJSRENHDYMAJIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 3-methyl-5-(trifluoromethyl)benzoic acid
• Synonyms: 3-Carboxy-5-methylbenzotrifluoride; 3-Methyl-5-(trifluoromethyl)benzoic acid 99%

Database IDs

• CAS Number: 117186-02-4
• MDL Number: MFCD01631590
• PubChem SID: 162079895
• PubChem CID: 2775588

CALCULATED PROPERTIES

• Acid pKa: 3.9432044
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4580177
• LogD (pH = 7.4): -0.16863635
• Log P: 3.0220985
• Molar Refractivity: 44.3291 cm^3
• Polarizability: 15.741443 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-128°C

Safety Information

• Storage Warning: Irritant