2-(2-chlorophenoxy)acetonitrile

• ChemBase ID: 86490
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: N#CCOc1ccccc1Cl
• Canonical SMILES: N#CCOc1ccccc1Cl
• InChI: InChI=1S/C8H6ClNO/c9-7-3-1-2-4-8(7)11-6-5-10/h1-4H,6H2
• InChIKey: JWRJGSQLKHGQOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenoxy)acetonitrile
• IUPAC Traditional name: 2-(2-chlorophenoxy)acetonitrile
• Synonyms: 2-Chlorophenoxyacetonitrile; 2-(2-chlorophenoxy)acetonitrile; 2-氯苯氧基乙腈

Database IDs

• CAS Number: 43111-31-5
• MDL Number: MFCD00017331
• Beilstein Number: 2089865
• PubChem SID: 162073606
• PubChem CID: 521134

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9555514
• LogD (pH = 7.4): 1.9555514
• Log P: 1.9555514
• Molar Refractivity: 42.3899 cm^3
• Polarizability: 16.435377 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 109-110°C/1mm
• Refractive Index: 1.5420

Safety Information

• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%