2-(3-cyanophenyl)propanoic acid

• ChemBase ID: 284228
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: C(=O)(C(c1cc(C#N)ccc1)C)O
• Canonical SMILES: N#Cc1cccc(c1)C(C(=O)O)C
• InChI: InChI=1S/C10H9NO2/c1-7(10(12)13)9-4-2-3-8(5-9)6-11/h2-5,7H,1H3,(H,12,13)
• InChIKey: ZDFFEXKTLFPELQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-cyanophenyl)propanoic acid
• IUPAC Traditional name: 2-(3-cyanophenyl)propanoic acid
• Synonyms: 2-(3-cyanophenyl)propanoic acid

Database IDs

• MDL Number: MFCD16748914
• PubChem SID: 180669759
• PubChem CID: 53249551

CALCULATED PROPERTIES

• Acid pKa: 2.3810627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.96662295
• LogD (pH = 7.4): -1.5055476
• Log P: 2.0100765
• Molar Refractivity: 47.6617 cm^3
• Polarizability: 18.195797 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.156

Product Information

• Purity: 95%