2,6-bis(benzyloxy)benzonitrile

• ChemBase ID: 302008
• Molecular Formular: C21H17NO2
• Molecular Mass: 315.36518
• Monoisotopic Mass: 315.12592879
• SMILES: c1ccc(cc1)COc1cccc(c1C#N)OCc1ccccc1
• Canonical SMILES: N#Cc1c(OCc2ccccc2)cccc1OCc1ccccc1
• InChI: InChI=1S/C21H17NO2/c22-14-19-20(23-15-17-8-3-1-4-9-17)12-7-13-21(19)24-16-18-10-5-2-6-11-18/h1-13H,15-16H2
• InChIKey: VMVKBYOKFOFDOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(benzyloxy)benzonitrile
• IUPAC Traditional name: 2,6-bis(benzyloxy)benzonitrile
• Synonyms: 2,6-Dibenzyloxybenzonitrile; 2,6-二苯甲氧基苯甲腈

Database IDs

• CAS Number: 94088-47-8
• EC Number: 302-048-0
• MDL Number: MFCD00016874
• Beilstein Number: 2767023

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.962946
• LogD (pH = 7.4): 4.962946
• Log P: 4.962946
• Molar Refractivity: 93.9312 cm^3
• Polarizability: 36.407196 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%