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  • Ethanone,1-(2-chloro-4-fluorophenyl)
Name:Ethanone,1-(2-chloro-4-fluorophenyl)
CAS No:700-35-6

PRODUCT DESCRIPTION

【Name】
Ethanone,1-(2-chloro-4-fluorophenyl)-
【Iupac name】
1-(2-chloro-4-fluorophenyl)ethanone
【CAS Registry number】
700-35-6
【Synonyms】
Acetophenone,2'-chloro-4'-fluoro- (7CI,8CI)
1-(2-Chloro-4-fluorophenyl)ethanone
2-Chloro-4-fluorophenyl methyl ketone
2'-Chloro-4'-fluoroacetophenone
【Molecular Formula】
C8H6ClFO (Products with the same molecular formula)
【Molecular Weight】
172.58
【Inchi】
InChI=1/C8H6ClFO/c1-5(11)7-3-2-6(10)4-8(7)9/h2-4H,1H3
【Canonical SMILES】
CC(=O)C1=C(C=C(C=C1)F)Cl
【MOL File】
700-35-6.mol

Chemical and Physical Properties

【Appearance】
Clear colourless to light yellow liquid
【Density】
1.258 g/cm3
【Boiling Point】
203.4 °C at 760 mmHg
【Refractive Index】
1.525
【Flash Point】
76.8 °C
【Computed Properties】
Molecular Weight:172.584043 [g/mol]
Molecular Formula:C8H6ClFO
XLogP3-AA:2.3
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:1
Tautomer Count:2
Exact Mass:172.009121
MonoIsotopic Mass:172.009121
Topological Polar Surface Area:17.1
Heavy Atom Count:11
Formal Charge:0
Complexity:160
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】
R22;R36/38
【Safety Statements 】
S26;S36/37/39
【Hazard Note】
Irritant
【Transport】
2810

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