3-methoxy-5-(trifluoromethyl)benzoic acid

• ChemBase ID: 96968
• Molecular Formular: C9H7F3O3
• Molecular Mass: 220.1452896
• Monoisotopic Mass: 220.03472874
• SMILES: O=C(c1cc(cc(c1)C(F)(F)F)OC)O
• Canonical SMILES: COc1cc(cc(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C9H7F3O3/c1-15-7-3-5(8(13)14)2-6(4-7)9(10,11)12/h2-4H,1H3,(H,13,14)
• InChIKey: VAQSHRZOMRFBCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 3-methoxy-5-(trifluoromethyl)benzoic acid
• Synonyms: 3-Carboxy-5-methoxybenzotrifluoride; 3-Carboxy-5-(trifluoromethyl)anisole; 3-Methoxy-5-(trifluoromethyl)benzoic acid; 3-Methoxy-5-trifluoromethyl-benzoic acid

Database IDs

• CAS Number: 53985-48-1
• MDL Number: MFCD09025409
• PubChem SID: 162083606
• PubChem CID: 21544467

CALCULATED PROPERTIES

• Acid pKa: 3.7053432
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5573612
• LogD (pH = 7.4): -0.9523069
• Log P: 2.351006
• Molar Refractivity: 45.7511 cm^3
• Polarizability: 16.591938 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-142°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%