methyl 4-cyano-3-hydroxybenzoate

• ChemBase ID: 51838
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: C(=O)(c1cc(c(C#N)cc1)O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)O)C#N
• InChI: InChI=1S/C9H7NO3/c1-13-9(12)6-2-3-7(5-10)8(11)4-6/h2-4,11H,1H3
• InChIKey: VDEARWYDVSYTNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-cyano-3-hydroxybenzoate
• IUPAC Traditional name: methyl 4-cyano-3-hydroxybenzoate
• Synonyms: 2-Hydroxy-4-(methoxycarbonyl)benzonitrile; 2-Cyano-5-(methoxycarbonyl)phenol; Methyl 4-cyano-3-hydroxybenzoate 95+%; Methyl 4-cyano-3-hydroxybenzoate

Database IDs

• CAS Number: 6520-87-2
• MDL Number: MFCD09836734
• PubChem SID: 162056601
• PubChem CID: 16641129

CALCULATED PROPERTIES

• Acid pKa: 7.769888
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5269464
• LogD (pH = 7.4): 1.3764613
• Log P: 1.5292536
• Molar Refractivity: 45.7858 cm^3
• Polarizability: 17.22514 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165 °C; 163-165°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• TSCA Listed: false

Product Information

• Purity: >95%