2-[4-(hydroxymethyl)phenoxy]acetonitrile

• ChemBase ID: 278154
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: N#CCOc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)OCC#N
• InChI: InChI=1S/C9H9NO2/c10-5-6-12-9-3-1-8(7-11)2-4-9/h1-4,11H,6-7H2
• InChIKey: SCFLEHVZZDTNNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(hydroxymethyl)phenoxy]acetonitrile
• IUPAC Traditional name: 2-[4-(hydroxymethyl)phenoxy]acetonitrile
• Synonyms: 2-[4-(hydroxymethyl)phenoxy]acetonitrile

Database IDs

• MDL Number: MFCD11149454
• PubChem SID: 164334064
• PubChem CID: 14774150

CALCULATED PROPERTIES

• Acid pKa: 15.015589
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.58415693
• LogD (pH = 7.4): 0.58415693
• Log P: 0.58415693
• Molar Refractivity: 44.401 cm^3
• Polarizability: 16.990034 Å^3
• Polar Surface Area: 53.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 0.0080

Product Information

• Purity: 95%