2-[2-(benzyloxy)phenyl]acetonitrile

• ChemBase ID: 9927
• Molecular Formular: C15H13NO
• Molecular Mass: 223.26982
• Monoisotopic Mass: 223.09971404
• SMILES: c1ccc(c(c1)CC#N)OCc1ccccc1
• Canonical SMILES: N#CCc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C15H13NO/c16-11-10-14-8-4-5-9-15(14)17-12-13-6-2-1-3-7-13/h1-9H,10,12H2
• InChIKey: WAQPXLOPRNLIGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(benzyloxy)phenyl]acetonitrile
• IUPAC Traditional name: 2-[2-(benzyloxy)phenyl]acetonitrile
• Synonyms: 2-Benzyloxyphenylacetonitrile; 2-(Benzyloxy)benzyl cyanide; 2-(Benzyloxy)phenylacetonitrile; 2-Benzyloxybenzyl cyanide; 2-Benzyloxyphenylacetonitrile; 2-苯甲氧基苯基乙腈

Database IDs

• CAS Number: 92552-22-2
• MDL Number: MFCD00016389
• Beilstein Number: 2731076
• PubChem SID: 160973234
• PubChem CID: 561222

CALCULATED PROPERTIES

• Acid pKa: 13.725006
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2357447
• LogD (pH = 7.4): 3.2357447
• Log P: 3.2357447
• Molar Refractivity: 67.4207 cm^3
• Polarizability: 25.980045 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-77°C; 75-78°C; 75-78°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT, IRRITANT-HARMFUL
• European Hazard Symbols: X
• Risk Statements: 21/22
• Safety Statements: 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H312
• GHS Precautionary statements: P280H

Product Information

• Purity: 98%