3-(cyanomethyl)benzoic acid

• ChemBase ID: 68843
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: C(=O)(c1cc(ccc1)CC#N)O
• Canonical SMILES: N#CCc1cccc(c1)C(=O)O
• InChI: InChI=1S/C9H7NO2/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-3,6H,4H2,(H,11,12)
• InChIKey: DATIHVJZEPOWPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyanomethyl)benzoic acid
• IUPAC Traditional name: 3-(cyanomethyl)benzoic acid
• Synonyms: 3-(Cyanomethyl)benzoic acid

Database IDs

• CAS Number: 5689-33-8
• MDL Number: MFCD08234486
• PubChem SID: 162034573
• PubChem CID: 15520851

CALCULATED PROPERTIES

• Acid pKa: 4.0322886
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1519819
• LogD (pH = 7.4): -1.8137323
• Log P: 1.3265259
• Molar Refractivity: 43.6011 cm^3
• Polarizability: 16.18963 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 1.307

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%