2-(2-hydroxyethyl)benzonitrile

• ChemBase ID: 52943
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: c1ccc(c(c1)CCO)C#N
• Canonical SMILES: OCCc1ccccc1C#N
• InChI: InChI=1S/C9H9NO/c10-7-9-4-2-1-3-8(9)5-6-11/h1-4,11H,5-6H2
• InChIKey: PYHGMRPBEQFDEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)benzonitrile
• IUPAC Traditional name: 2-(2-hydroxyethyl)benzonitrile
• Synonyms: 2-(2-Hydroxyethyl)benzonitrile

Database IDs

• CAS Number: 42247-74-5
• MDL Number: MFCD14708228
• PubChem SID: 162057706
• PubChem CID: 46835735

CALCULATED PROPERTIES

• Acid pKa: 15.771739
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3506534
• LogD (pH = 7.4): 1.3506534
• Log P: 1.3506534
• Molar Refractivity: 43.3505 cm^3
• Polarizability: 16.38093 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%