4-cyano-2-(trifluoromethyl)benzoic acid

• ChemBase ID: 291226
• Molecular Formular: C9H4F3NO2
• Molecular Mass: 215.1287696
• Monoisotopic Mass: 215.01941303
• SMILES: O=C(O)c1ccc(C#N)cc1C(F)(F)F
• Canonical SMILES: N#Cc1ccc(c(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C9H4F3NO2/c10-9(11,12)7-3-5(4-13)1-2-6(7)8(14)15/h1-3H,(H,14,15)
• InChIKey: GRUPENLXDNWNIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-2-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 4-cyano-2-(trifluoromethyl)benzoic acid
• Synonyms: 4-Cyano-2-(trifluoromethyl)benzoic acid

Database IDs

• CAS Number: 267242-09-1
• MDL Number: MFCD11977374
• PubChem SID: 180676757
• PubChem CID: 53415022

CALCULATED PROPERTIES

• Acid pKa: 2.5809548
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4595444
• LogD (pH = 7.4): -1.1429592
• Log P: 2.3647735
• Molar Refractivity: 45.0095 cm^3
• Polarizability: 15.903897 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%