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  • Ethanone,1-(2,5-dichlorophenyl)
Name:Ethanone,1-(2,5-dichlorophenyl)
CAS No:2476-37-1

PRODUCT DESCRIPTION

【Name】
Ethanone,1-(2,5-dichlorophenyl)-
【Iupac name】
1-(2,5-dichlorophenyl)ethanone
【CAS Registry number】
2476-37-1
【Synonyms】
Acetophenone,2',5'-dichloro- (6CI,7CI,8CI)
1-(2,5-Dichlorophenyl)ethanone
2,5-Chloroacetophenone
NSC 6308
【EINECS(EC#)】
219-605-8
【Molecular Formula】
C8H6Cl2O (Products with the same molecular formula)
【Molecular Weight】
189.04
【Inchi】
InChI=1/C8H6Cl2O/c1-5(11)7-4-6(9)2-3-8(7)10/h2-4H,1H3
【InChIKey】
CYNFEPKQDJHIMV-UHFFFAOYSA-N
【Canonical SMILES】
CC(=O)C1=C(C=CC(=C1)Cl)Cl
【MOL File】
2476-37-1.mol

Chemical and Physical Properties

【Appearance】
white crystal
【Density】
1.312
【Melting Point】
11-13℃
【Boiling Point】
118℃ (12 mmHg)
【Vapour】
0.0337mmHg at 25°C
【Refractive Index】
1.5604-1.5624
【Flash Point】
99 °C
【Solubilities】
Insoluble
【Stability】
No data.
【Storage temp】
Store in a cool, dry place. Store in a tightly closed container.
【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】
R36/38
【Safety Statements 】
S24/25
【Hazard Note】
Irritant

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