2-benzyl-3-hydroxypropanenitrile

• ChemBase ID: 235301
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: N#CC(Cc1ccccc1)CO
• Canonical SMILES: OCC(Cc1ccccc1)C#N
• InChI: InChI=1S/C10H11NO/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-5,10,12H,6,8H2
• InChIKey: SHUVNTUSGZCKAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-3-hydroxypropanenitrile
• IUPAC Traditional name: 2-benzyl-3-hydroxypropanenitrile
• Synonyms: 2-benzyl-3-hydroxypropanenitrile

Database IDs

• MDL Number: MFCD18294353
• PubChem SID: 164291211
• PubChem CID: 56828905

CALCULATED PROPERTIES

• Acid pKa: 14.733305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3757267
• LogD (pH = 7.4): 1.3757267
• Log P: 1.3757267
• Molar Refractivity: 47.2951 cm^3
• Polarizability: 18.154167 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.782

Product Information

• Purity: 95%