4-cyano-2-methylbenzoic acid

• ChemBase ID: 241986
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c1(C(=O)O)c(cc(C#N)cc1)C
• Canonical SMILES: N#Cc1ccc(c(c1)C)C(=O)O
• InChI: InChI=1S/C9H7NO2/c1-6-4-7(5-10)2-3-8(6)9(11)12/h2-4H,1H3,(H,11,12)
• InChIKey: NIDKGLRXRBFGEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-2-methylbenzoic acid
• IUPAC Traditional name: 4-cyano-2-methylbenzoic acid
• Synonyms: 4-cyano-2-methylbenzoic acid

Database IDs

• MDL Number: MFCD14582960
• PubChem SID: 164297896
• PubChem CID: 11819339

CALCULATED PROPERTIES

• Acid pKa: 3.418242
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.069773585
• LogD (pH = 7.4): -1.3978858
• Log P: 2.0003462
• Molar Refractivity: 44.077 cm^3
• Polarizability: 16.262125 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 1.745

Product Information

• Purity: 95%