2-phenoxyacetonitrile

• ChemBase ID: 84471
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: N#CCOc1ccccc1
• Canonical SMILES: N#CCOc1ccccc1
• InChI: InChI=1S/C8H7NO/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,7H2
• InChIKey: VLLSCJFPVSQXDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxyacetonitrile
• IUPAC Traditional name: 2-phenoxyacetonitrile
• Synonyms: 2-phenoxyacetonitrile; Phenoxyacetonitrile; phenoxyacetonitrile; 苯氧乙腈

Database IDs

• CAS Number: 3598-14-9
• MDL Number: MFCD00052017
• Beilstein Number: 2206192
• PubChem SID: 24873297; 162071587
• PubChem CID: 241641

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3515067
• LogD (pH = 7.4): 1.3515067
• Log P: 1.3515067
• Molar Refractivity: 37.5851 cm^3
• Polarizability: 14.526557 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 235-238 °C(lit.); 76-78°C/0.05mm
• Density: 1.09 g/mL at 25 °C(lit.); 1.090
• Refractive Index: 1.5250; n20/D 1.524(lit.)
• Hydrophobicity(logP): 1.046

Safety Information

• European Hazard Symbols: X
• UN Number: UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 36; 9-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 98%
• Linear Formula: C6H5OCH2CN

DETAILS

Sigma Aldrich - 499757

Packaging
5 mL in glass bottle