4-(cyanomethyl)benzoic acid

• ChemBase ID: 78022
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: OC(=O)c1ccc(cc1)CC#N
• Canonical SMILES: N#CCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H7NO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5H2,(H,11,12)
• InChIKey: RSGBXCFAYHOKQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyanomethyl)benzoic acid
• IUPAC Traditional name: benzoicacidpcyanomethyl
• Synonyms: 4-Carboxyphenylacetonitrile; 4-Carboxybenzyl cyanide; 4-(Cyanomethyl)benzoic acid

Database IDs

• CAS Number: 50685-26-2
• MDL Number: MFCD00020382
• PubChem SID: 162042857
• PubChem CID: 270871

CALCULATED PROPERTIES

• Acid pKa: 4.0656276
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12005892
• LogD (pH = 7.4): -1.793701
• Log P: 1.3265259
• Molar Refractivity: 43.6011 cm^3
• Polarizability: 16.189585 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C; 196°C
• Hydrophobicity(logP): 1.307

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%