2-(2,4-dichlorophenoxy)acetonitrile

• ChemBase ID: 86438
• Molecular Formular: C8H5Cl2NO
• Molecular Mass: 202.0374
• Monoisotopic Mass: 200.97481915
• SMILES: N#CCOc1ccc(cc1Cl)Cl
• Canonical SMILES: N#CCOc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C8H5Cl2NO/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5H,4H2
• InChIKey: QSDMPLNZSJLFRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenoxy)acetonitrile
• IUPAC Traditional name: 2-(2,4-dichlorophenoxy)acetonitrile
• Synonyms: 2,4-Dichlorophenoxyacetonitrile; 2-(2,4-dichlorophenoxy)acetonitrile; 2,4-二氯苯氧基乙腈

Database IDs

• CAS Number: 3956-63-6
• MDL Number: MFCD00019826
• Beilstein Number: 1958436
• PubChem SID: 162073554
• PubChem CID: 245811

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.559596
• LogD (pH = 7.4): 2.559596
• Log P: 2.559596
• Molar Refractivity: 47.1947 cm^3
• Polarizability: 18.364466 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-51°C

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: 9-26-36/37-60
• 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: 97%