methyl 3-cyano-4-hydroxybenzoate

• ChemBase ID: 797717
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: c1(C(=O)OC)cc(c(cc1)O)C#N
• Canonical SMILES: COC(=O)c1ccc(c(c1)C#N)O
• InChI: InChI=1S/C9H7NO3/c1-13-9(12)6-2-3-8(11)7(4-6)5-10/h2-4,11H,1H3
• InChIKey: AHPCEMBOTQXADD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyano-4-hydroxybenzoate
• IUPAC Traditional name: methyl 3-cyano-4-hydroxybenzoate
• Synonyms: Methyl 3-cyano-4-hydroxy-benzoate

Database IDs

• CAS Number: 156001-68-2

CALCULATED PROPERTIES

• Acid pKa: 7.136642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5194265
• LogD (pH = 7.4): 1.0835899
• Log P: 1.5292536
• Molar Refractivity: 45.7858 cm^3
• Polarizability: 17.22442 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%