3-(4-cyanophenyl)propanoic acid

• ChemBase ID: 69643
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: C(=O)(CCc1ccc(cc1)C#N)O
• Canonical SMILES: N#Cc1ccc(cc1)CCC(=O)O
• InChI: InChI=1S/C10H9NO2/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-4H,5-6H2,(H,12,13)
• InChIKey: RHIGOXBTMPLABF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-cyanophenyl)propanoic acid
• IUPAC Traditional name: 3-(4-cyanophenyl)propanoic acid
• Synonyms: 3-(4-Cyanophenyl)propanoic acid

Database IDs

• CAS Number: 42287-94-5
• MDL Number: MFCD08234823
• PubChem SID: 162035369
• PubChem CID: 9361742

CALCULATED PROPERTIES

• Acid pKa: 3.3711736
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2034539
• LogD (pH = 7.4): -1.4983641
• Log P: 1.911659
• Molar Refractivity: 47.6882 cm^3
• Polarizability: 18.197506 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 1.336

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 96%; 97%