4-cyano-3-methylbenzoic acid

• ChemBase ID: 70383
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: C(=O)(c1cc(c(cc1)C#N)C)O
• Canonical SMILES: N#Cc1ccc(cc1C)C(=O)O
• InChI: InChI=1S/C9H7NO2/c1-6-4-7(9(11)12)2-3-8(6)5-10/h2-4H,1H3,(H,11,12)
• InChIKey: LTRYUAZFLOGRLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-3-methylbenzoic acid
• IUPAC Traditional name: 4-cyano-3-methylbenzoic acid
• Synonyms: 4-Cyano-3-methylbenzoic acid

Database IDs

• CAS Number: 73831-13-7
• MDL Number: MFCD14582961
• PubChem SID: 162036103
• PubChem CID: 10241099

CALCULATED PROPERTIES

• Acid pKa: 3.538466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.04568182
• LogD (pH = 7.4): -1.3631908
• Log P: 2.0003462
• Molar Refractivity: 44.077 cm^3
• Polarizability: 16.261887 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%