3-ethoxy-4-hydroxybenzonitrile

• ChemBase ID: 238309
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: N#Cc1cc(c(cc1)O)OCC
• Canonical SMILES: CCOc1cc(C#N)ccc1O
• InChI: InChI=1S/C9H9NO2/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-5,11H,2H2,1H3
• InChIKey: NBUPJWDUINJHFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-hydroxybenzonitrile
• IUPAC Traditional name: 3-ethoxy-4-hydroxybenzonitrile
• Synonyms: 3-ethoxy-4-hydroxybenzonitrile

Database IDs

• CAS Number: 60758-79-4
• MDL Number: MFCD01123034
• PubChem SID: 164294219
• PubChem CID: 3800659

CALCULATED PROPERTIES

• Acid pKa: 8.276236
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7241921
• LogD (pH = 7.4): 1.6711048
• Log P: 1.7249134
• Molar Refractivity: 44.9723 cm^3
• Polarizability: 17.12583 Å^3
• Polar Surface Area: 53.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 1.956

Product Information

• Purity: 95%