2-cyano-4-(trifluoromethyl)benzoic acid

• ChemBase ID: 237665
• Molecular Formular: C9H4F3NO2
• Molecular Mass: 215.1287696
• Monoisotopic Mass: 215.01941303
• SMILES: C(c1cc(c(C(=O)O)cc1)C#N)(F)(F)F
• Canonical SMILES: N#Cc1cc(ccc1C(=O)O)C(F)(F)F
• InChI: InChI=1S/C9H4F3NO2/c10-9(11,12)6-1-2-7(8(14)15)5(3-6)4-13/h1-3H,(H,14,15)
• InChIKey: YQFNCIRXMGQFLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16610733
• PubChem SID: 164293575
• PubChem CID: 71755978

CALCULATED PROPERTIES

• Acid pKa: 2.8755946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20972827
• LogD (pH = 7.4): -1.1228518
• Log P: 2.3647735
• Molar Refractivity: 45.0095 cm^3
• Polarizability: 15.905069 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 2.489

Product Information

• Purity: 95%