2-(cyanomethyl)benzoic acid

• ChemBase ID: 90863
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: O=C(c1c(cccc1)CC#N)O
• Canonical SMILES: N#CCc1ccccc1C(=O)O
• InChI: InChI=1S/C9H7NO2/c10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4H,5H2,(H,11,12)
• InChIKey: AGXBHBJDSLZGAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyanomethyl)benzoic acid
• IUPAC Traditional name: benzoic acid, 2-(cyanomethyl)-
• Synonyms: 2-(Cyanomethyl)benzoic acid 97%; 2-(cyanomethyl)benzoic acid

Database IDs

• CAS Number: 6627-91-4
• MDL Number: MFCD00020293
• PubChem SID: 162077572
• PubChem CID: 81114

CALCULATED PROPERTIES

• Acid pKa: 3.809696
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3663054
• LogD (pH = 7.4): -1.9313772
• Log P: 1.3265259
• Molar Refractivity: 43.6011 cm^3
• Polarizability: 16.189936 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 1.007

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%