3-cyano-4-hydroxybenzoic acid

• ChemBase ID: 77116
• Molecular Formular: C8H5NO3
• Molecular Mass: 163.1302
• Monoisotopic Mass: 163.02694303
• SMILES: O=C(c1cc(c(cc1)O)C#N)O
• Canonical SMILES: N#Cc1cc(ccc1O)C(=O)O
• InChI: InChI=1S/C8H5NO3/c9-4-6-3-5(8(11)12)1-2-7(6)10/h1-3,10H,(H,11,12)
• InChIKey: KUCSFDLSLAVLBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-4-hydroxybenzoic acid
• IUPAC Traditional name: 3-cyano-4-hydroxybenzoic acid
• Synonyms: 5-Carboxy-2-hydroxybenzonitrile; 4-Carboxy-2-cyanophenol; 3-Cyano-4-hydroxybenzoic acid

Database IDs

• CAS Number: 70829-28-6
• MDL Number: MFCD09998350
• PubChem SID: 162041990
• PubChem CID: 11137463

CALCULATED PROPERTIES

• Acid pKa: 4.1978636
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.13800551
• LogD (pH = 7.4): -1.9045688
• Log P: 1.1833596
• Molar Refractivity: 41.0167 cm^3
• Polarizability: 15.158777 Å^3
• Polar Surface Area: 81.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harfmul/Irritant