2-(3,5-dichlorophenoxy)acetonitrile

• ChemBase ID: 86489
• Molecular Formular: C8H5Cl2NO
• Molecular Mass: 202.0374
• Monoisotopic Mass: 200.97481915
• SMILES: N#CCOc1cc(cc(c1)Cl)Cl
• Canonical SMILES: N#CCOc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C8H5Cl2NO/c9-6-3-7(10)5-8(4-6)12-2-1-11/h3-5H,2H2
• InChIKey: PNROREDTZJCOHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dichlorophenoxy)acetonitrile
• IUPAC Traditional name: 2-(3,5-dichlorophenoxy)acetonitrile
• Synonyms: 3,5-Dichlorophenoxyacetonitrile; 2-(3,5-dichlorophenoxy)acetonitrile; 3,5-二氯苯氧基乙腈

Database IDs

• CAS Number: 103140-12-1
• EC Number: 000-000-0
• MDL Number: MFCD00052707
• Beilstein Number: 4983677
• PubChem SID: 162073605
• PubChem CID: 517810

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: 18.355968 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 22-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332
• GHS Precautionary statements: P261-P280-P302+P352-P304+P340-P322-P501A

Product Information

• Purity: 97%