2-(4-cyanophenyl)-2-hydroxyacetic acid

• ChemBase ID: 248610
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: C(=O)(C(c1ccc(C#N)cc1)O)O
• Canonical SMILES: OC(c1ccc(cc1)C#N)C(=O)O
• InChI: InChI=1S/C9H7NO3/c10-5-6-1-3-7(4-2-6)8(11)9(12)13/h1-4,8,11H,(H,12,13)
• InChIKey: WNSURQHMHJSIGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyanophenyl)-2-hydroxyacetic acid
• IUPAC Traditional name: (4-cyanophenyl)(hydroxy)acetic acid
• Synonyms: 2-(4-cyanophenyl)-2-hydroxyacetic acid

Database IDs

• MDL Number: MFCD20658797
• PubChem SID: 164304520
• PubChem CID: 583339

CALCULATED PROPERTIES

• Acid pKa: 1.9650377
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.479371
• LogD (pH = 7.4): -2.7721722
• Log P: 0.75193185
• Molar Refractivity: 44.4254 cm^3
• Polarizability: 17.016224 Å^3
• Polar Surface Area: 81.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): -0.065

Product Information

• Purity: 95%