methyl 2-(4-cyanophenyl)-2-hydroxyacetate

• ChemBase ID: 248614
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: C(=O)(C(c1ccc(C#N)cc1)O)OC
• Canonical SMILES: COC(=O)C(c1ccc(cc1)C#N)O
• InChI: InChI=1S/C10H9NO3/c1-14-10(13)9(12)8-4-2-7(6-11)3-5-8/h2-5,9,12H,1H3
• InChIKey: ZMVCFIDIBISAFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-cyanophenyl)-2-hydroxyacetate
• IUPAC Traditional name: methyl 2-(4-cyanophenyl)-2-hydroxyacetate
• Synonyms: methyl 2-(4-cyanophenyl)-2-hydroxyacetate

Database IDs

• MDL Number: MFCD20441226
• PubChem SID: 164304524
• PubChem CID: 22456885

CALCULATED PROPERTIES

• Acid pKa: 11.922928
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8978257
• LogD (pH = 7.4): 0.8978129
• Log P: 0.8978259
• Molar Refractivity: 49.1945 cm^3
• Polarizability: 19.088428 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.488

Product Information

• Purity: 95%