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  • Ethanone,1-(2,3-dichlorophenyl)
Name:Ethanone,1-(2,3-dichlorophenyl)
CAS No:56041-57-7

PRODUCT DESCRIPTION

【Name】
Ethanone,1-(2,3-dichlorophenyl)-
【Iupac name】
1-(2,3-dichlorophenyl)ethanone
【CAS Registry number】
56041-57-7
【Synonyms】
1-(2,3-Dichlorophenyl)ethanone
2,3-Dichloroacetophenone
2',3'-Dichloroacetophenone
【EINECS(EC#)】
259-954-3
【Molecular Formula】
C8H6Cl2O (Products with the same molecular formula)
【Molecular Weight】
189.04
【Inchi】
InChI=1/C8H6Cl2O/c1-5(11)6-3-2-4-7(9)8(6)10/h2-4H,1H3
【Canonical SMILES】
CC(=O)C1=C(C(=CC=C1)Cl)Cl
【MOL File】
56041-57-7.mol

Chemical and Physical Properties

【Appearance】
colorless to pale yellow liquid
【Density】
1.293
【Melting Point】
106℃
【Boiling Point】
247.3 °C at 760 mmHg
【Refractive Index】
1.558
【Flash Point】
101.3 °C
【Computed Properties】
Molecular Weight:189.03864 [g/mol]
Molecular Formula:C8H6Cl2O
XLogP3:2.7
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:1
Tautomer Count:2
Exact Mass:187.97957
MonoIsotopic Mass:187.97957
Topological Polar Surface Area:17.1
Heavy Atom Count:11
Formal Charge:0
Complexity:158
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:4

Safety and Handling

【Hazard Codes】
Xi:Irritant;
【Risk Statements】
R36/37/38
【Safety Statements 】
S26;S37/39
【Hazard Note】
Irritant

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