methyl 4-hydroxy-3-(trifluoromethyl)benzoate

• ChemBase ID: 70960
• Molecular Formular: C9H7F3O3
• Molecular Mass: 220.1452896
• Monoisotopic Mass: 220.03472874
• SMILES: C(=O)(c1cc(c(cc1)O)C(F)(F)F)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)C(F)(F)F)O
• InChI: InChI=1S/C9H7F3O3/c1-15-8(14)5-2-3-7(13)6(4-5)9(10,11)12/h2-4,13H,1H3
• InChIKey: WIXKYCQCCJXQPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-3-(trifluoromethyl)benzoate
• IUPAC Traditional name: methyl 4-hydroxy-3-(trifluoromethyl)benzoate
• Synonyms: Methyl 4-hydroxy-3-(trifluoromethyl)benzoate

Database IDs

• CAS Number: 115933-50-1
• MDL Number: MFCD06204091
• PubChem SID: 162036668
• PubChem CID: 13962148

CALCULATED PROPERTIES

• Acid pKa: 7.3646045
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.545163
• LogD (pH = 7.4): 2.2357566
• Log P: 2.5510058
• Molar Refractivity: 46.0379 cm^3
• Polarizability: 16.746994 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%