2-[3-(benzyloxy)phenyl]acetonitrile

• ChemBase ID: 9928
• Molecular Formular: C15H13NO
• Molecular Mass: 223.26982
• Monoisotopic Mass: 223.09971404
• SMILES: O(c1cc(CC#N)ccc1)Cc1ccccc1
• Canonical SMILES: N#CCc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C15H13NO/c16-10-9-13-7-4-8-15(11-13)17-12-14-5-2-1-3-6-14/h1-8,11H,9,12H2
• InChIKey: CKZFVIPFANUBDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(benzyloxy)phenyl]acetonitrile
• IUPAC Traditional name: 2-[3-(benzyloxy)phenyl]acetonitrile
• Synonyms: 3-Benzyloxybenzyl cyanide; 3-Benzyloxyphenylacetonitrile; [3-(Benzyloxy)phenyl]acetonitrile; [m-(Benzyloxy)phenyl]acetonitrile; 3-(Phenylmethoxy)benzeneacetonitrile; 3'-Benzyloxyphenylacetonitrile; 3-Benzyloxyphenylacetonitrile; 3-苯甲氧基苯乙腈

Database IDs

• CAS Number: 20967-96-8
• MDL Number: MFCD00016396
• Beilstein Number: 2585802
• PubChem SID: 160973235
• PubChem CID: 519831

CALCULATED PROPERTIES

• Acid pKa: 13.954174
• 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: 25.979834 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Orange Solid
• Melting Point: 47-50°C; 48-49°C
• Boiling Point: 188-190°C/3mm

Safety Information

• Storage Warning: Harmful; 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: 97%; 98%