3-(2-hydroxyethyl)benzonitrile

• ChemBase ID: 294083
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: OCCc1cccc(c1)C#N
• Canonical SMILES: OCCc1cccc(c1)C#N
• InChI: InChI=1S/C9H9NO/c10-7-9-3-1-2-8(6-9)4-5-11/h1-3,6,11H,4-5H2
• InChIKey: SDFBOAJVHGKEAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyethyl)benzonitrile
• IUPAC Traditional name: 3-(2-hydroxyethyl)benzonitrile
• Synonyms: 3-(2-Hydroxyethyl)benzonitrile; 2-(3-CYANO-PHENYL)ETHANOL

Database IDs

• CAS Number: 193290-27-6
• MDL Number: MFCD08272223
• PubChem SID: 180679614
• PubChem CID: 14926727

CALCULATED PROPERTIES

• Acid pKa: 15.84995
• 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: 16.379925 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%