2-[3,4-bis(benzyloxy)phenyl]acetonitrile

• ChemBase ID: 9988
• Molecular Formular: C22H19NO2
• Molecular Mass: 329.39176
• Monoisotopic Mass: 329.14157885
• SMILES: c1c(c(ccc1CC#N)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: N#CCc1ccc(c(c1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C22H19NO2/c23-14-13-18-11-12-21(24-16-19-7-3-1-4-8-19)22(15-18)25-17-20-9-5-2-6-10-20/h1-12,15H,13,16-17H2
• InChIKey: JVNGVPICFBYTGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,4-bis(benzyloxy)phenyl]acetonitrile
• IUPAC Traditional name: 2-[3,4-bis(benzyloxy)phenyl]acetonitrile
• Synonyms: 3,4-Dibenzyloxyphenylacetonitrile

Database IDs

• CAS Number: 1699-60-1
• MDL Number: MFCD00060302
• PubChem SID: 160973295
• PubChem CID: 2758031

CALCULATED PROPERTIES

• Acid pKa: 13.879062
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8025465
• LogD (pH = 7.4): 4.8025465
• Log P: 4.8025465
• Molar Refractivity: 98.4965 cm^3
• Polarizability: 38.094788 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80°C

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false