3-cyano-2-phenylpropanoic acid

• ChemBase ID: 240381
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: C(=O)(C(c1ccccc1)CC#N)O
• Canonical SMILES: N#CCC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C10H9NO2/c11-7-6-9(10(12)13)8-4-2-1-3-5-8/h1-5,9H,6H2,(H,12,13)
• InChIKey: XBZQKMPPVQSLHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-2-phenylpropanoic acid
• IUPAC Traditional name: 3-cyano-2-phenylpropanoic acid
• Synonyms: 3-cyano-2-phenylpropanoic acid

Database IDs

• MDL Number: MFCD20638748
• PubChem SID: 164296291
• PubChem CID: 11446628

CALCULATED PROPERTIES

• Acid pKa: 2.7578719
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3410115
• LogD (pH = 7.4): -2.160945
• Log P: 1.3362561
• Molar Refractivity: 47.1858 cm^3
• Polarizability: 18.053776 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 0.704

Product Information

• Purity: 95%