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  • 2,6-Dichloroacetophenone
Name:2,6-Dichloroacetophenone
CAS No:2040-05-3

PRODUCT DESCRIPTION

【Name】
2',6'-Dichloroacetophenone
【Iupac name】
1-(2,6-dichlorophenyl)ethanone
【CAS Registry number】
2040-05-3
【Synonyms】
1-(2,6-dichlorophenyl)ethanone
1-(2,6-Dichlorophenyl)ethan-1-one
2,6-Dichloroacetophenone
【EINECS(EC#)】
218-035-7
【Molecular Formula】
C8H6Cl2O (Products with the same molecular formula)
【Molecular Weight】
189.04
【Inchi】
InChI=1/C8H6Cl2O/c1-5(11)8-6(9)3-2-4-7(8)10/h2-4H,1H3
【InChIKey】
HYBDSXBLGCQKRE-UHFFFAOYSA-N
【Canonical SMILES】
CC(=O)C1=C(C=CC=C1Cl)Cl
【MOL File】
2040-05-3.mol

Chemical and Physical Properties

【Appearance】
crystal
【Density】
1.304g/cm3
【Melting Point】
37-41℃
【Boiling Point】
176-180°C 83mm
【Vapour】
0.219mmHg at 25°C
【Refractive Index】
1.548
【Flash Point】
>230 °F
【Computed Properties】
Molecular Weight:189.03864 [g/mol]
Molecular Formula:C8H6Cl2O
XLogP3-AA:2.9
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:148
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:1

Safety and Handling

【Hazard Codes】
Xi:Irritant;
【Risk Statements】
R36/37/38
【Safety Statements 】
S26;S36
【Hazard Note】
Irritant
【Safety】

Hazard Codes: IrritantXi
Risk Statements: 36/37/38 
R36/37/38:Irritating to eyes, respiratory system and skin. 
Safety Statements: 26-36 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36:Wear suitable protective clothing. 
WGK Germany: 3
Hazard Note: Irritant

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