2-(2-cyanophenyl)acetic acid

• ChemBase ID: 293835
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: O=C(O)Cc1ccccc1C#N
• Canonical SMILES: N#Cc1ccccc1CC(=O)O
• InChI: InChI=1S/C9H7NO2/c10-6-8-4-2-1-3-7(8)5-9(11)12/h1-4H,5H2,(H,11,12)
• InChIKey: QLHZKPQKYARBGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-cyanophenyl)acetic acid
• IUPAC Traditional name: (2-cyanophenyl)acetic acid
• Synonyms: 2-(2-Cyanophenyl)acetic acid

Database IDs

• CAS Number: 18698-99-2
• MDL Number: MFCD01646238
• PubChem SID: 180679366
• PubChem CID: 87755

CALCULATED PROPERTIES

• Acid pKa: 2.1845498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6414965
• LogD (pH = 7.4): -2.0535214
• Log P: 1.4670902
• Molar Refractivity: 43.0872 cm^3
• Polarizability: 16.360659 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%