5-methoxy-2-(trifluoromethyl)benzoic acid

• ChemBase ID: 288153
• Molecular Formular: C9H7F3O3
• Molecular Mass: 220.1452896
• Monoisotopic Mass: 220.03472874
• SMILES: O=C(O)c1cc(OC)ccc1C(F)(F)F
• Canonical SMILES: COc1ccc(c(c1)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C9H7F3O3/c1-15-5-2-3-7(9(10,11)12)6(4-5)8(13)14/h2-4H,1H3,(H,13,14)
• InChIKey: JMDOWBGYPYBWDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 5-methoxy-2-(trifluoromethyl)benzoic acid
• Synonyms: 5-Methoxy-2-(trifluoromethyl)benzoic acid

Database IDs

• CAS Number: 716-31-4
• PubChem SID: 180673684
• PubChem CID: 60146020

CALCULATED PROPERTIES

• Acid pKa: 2.8832612
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21668921
• LogD (pH = 7.4): -1.1359094
• Log P: 2.351006
• Molar Refractivity: 45.7511 cm^3
• Polarizability: 16.592875 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%