4-ethyl-2-hydroxybenzonitrile

• ChemBase ID: 804727
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: c1(c(cc(cc1)CC)O)C#N
• Canonical SMILES: CCc1ccc(c(c1)O)C#N
• InChI: InChI=1S/C9H9NO/c1-2-7-3-4-8(6-10)9(11)5-7/h3-5,11H,2H2,1H3
• InChIKey: WOZVPMDTZPJZAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-2-hydroxybenzonitrile
• IUPAC Traditional name: 4-ethyl-2-hydroxybenzonitrile
• Synonyms: 4-ETHYL-2-HYDROXYBENZONITRILE

Database IDs

• CAS Number: 862088-20-8

CALCULATED PROPERTIES

• Acid pKa: 8.169996
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4828458
• LogD (pH = 7.4): 2.4161754
• Log P: 2.4837668
• Molar Refractivity: 43.4027 cm^3
• Polarizability: 16.367783 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%