2-(3-chlorophenoxy)acetonitrile

• ChemBase ID: 86491
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: N#CCOc1cc(ccc1)Cl
• Canonical SMILES: N#CCOc1cccc(c1)Cl
• InChI: InChI=1S/C8H6ClNO/c9-7-2-1-3-8(6-7)11-5-4-10/h1-3,6H,5H2
• InChIKey: NHHNUPMHGVIQQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenoxy)acetonitrile
• IUPAC Traditional name: 2-(3-chlorophenoxy)acetonitrile
• Synonyms: 2-(3-chlorophenoxy)acetonitrile; 3-Chlorophenoxyacetonitrile; 3-氯苯氧基乙腈

Database IDs

• CAS Number: 43111-32-6
• MDL Number: MFCD00017332
• PubChem SID: 162073607
• PubChem CID: 142655

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: 16.417982 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-30°C
• Boiling Point: 126-128°C/1mm

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%