2-[4-(benzyloxy)phenyl]acetonitrile

• ChemBase ID: 9929
• Molecular Formular: C15H13NO
• Molecular Mass: 223.26982
• Monoisotopic Mass: 223.09971404
• SMILES: c1c(ccc(c1)CC#N)OCc1ccccc1
• Canonical SMILES: N#CCc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C15H13NO/c16-11-10-13-6-8-15(9-7-13)17-12-14-4-2-1-3-5-14/h1-9H,10,12H2
• InChIKey: QKEYZRVDFZDOEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(benzyloxy)phenyl]acetonitrile
• IUPAC Traditional name: 2-[4-(benzyloxy)phenyl]acetonitrile
• Synonyms: 4-Benzyloxyphenylacetonitrile; 4-Benzyloxybenzyl cyanide; [4-(Benzyloxy)phenyl]acetonitrile; 4-Benzyloxyphenylacetonitrile; 4-苯甲氧基苯基乙腈

Database IDs

• CAS Number: 838-96-0
• MDL Number: MFCD00016400
• Beilstein Number: 2377584
• PubChem SID: 160973236
• PubChem CID: 522804

CALCULATED PROPERTIES

• Acid pKa: 14.222433
• 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: 25.979801 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-67°C; 66-70°C; 67-68°C
• Boiling Point: 170-173°C/0.1mm; 170-173°C/0.1mm

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL; Toxic/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: 97%; 98%