4-hydroxy-3,5-dimethoxybenzonitrile

• ChemBase ID: 116898
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: c1(c(cc(C#N)cc1OC)OC)O
• Canonical SMILES: COc1cc(C#N)cc(c1O)OC
• InChI: InChI=1S/C9H9NO3/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-4,11H,1-2H3
• InChIKey: JKPLQGXXESDJLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3,5-dimethoxybenzonitrile
• IUPAC Traditional name: 4-hydroxy-3,5-dimethoxybenzonitrile
• Synonyms: 4-hydroxy-3,5-dimethoxybenzonitrile

Database IDs

• CAS Number: 72684-95-8
• MDL Number: MFCD09835372
• PubChem SID: 162101883
• PubChem CID: 14381935

CALCULATED PROPERTIES

• Acid pKa: 7.713701
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2078078
• LogD (pH = 7.4): 1.0401672
• Log P: 1.2104342
• Molar Refractivity: 46.6869 cm^3
• Polarizability: 17.832285 Å^3
• Polar Surface Area: 62.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.24

Product Information

• Purity: 95+%