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  • 2,2,4-Trichloroacetophenone
Name:2,2,4-Trichloroacetophenone
CAS No:4252-78-2

PRODUCT DESCRIPTION

【Name】
2,2',4'-Trichloroacetophenone
【Iupac name】
2-chloro-1-(2,4-dichlorophenyl)ethanone
【CAS Registry number】
4252-78-2
【Synonyms】
2-Chloro-1-(2,4-dichlorophenyl)ethanone
alpha,2,4-Trichloroacetophenone
2,2,4-Trichloroacetophenone
omega,2,4-trichloroacetophenone
chloromethyl 2,4-dichlorophenyl ketone
2,4-Dichlorophenacyl chloride
2,2,4-Trichloro Acetophenone
2,2,4'-trichloro acetophenone
【EINECS(EC#)】
224-218-2
【Molecular Formula】
C8H5Cl3O (Products with the same molecular formula)
【Molecular Weight】
223.48
【Inchi】
InChI=1/C8H5Cl3O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2
【Canonical SMILES】
C1=CC(=C(C=C1Cl)Cl)C(=O)CCl
【MOL File】
4252-78-2.mol

Chemical and Physical Properties

【Appearance】
brown crystals.
【Density】
1,312 g/cm3
【Melting Point】
50-57℃
【Boiling Point】
130-135℃ (4 mmHg)
【Refractive Index】
1.565
【Flash Point】
112℃
【Water】
60 mg/L (20℃)
【Solubilities】
60mg/L(20°C)
【Color/Form】
beige to yellow
【Stability】
Stable under normal temperatures and pressures.
【HS Code】
29147090
【Storage temp】
Store in a cool, dry, well-ventilated area away from incompatible substances. Keep containers tightly closed.
【Computed Properties】
Molecular Weight:223.4837 [g/mol]
Molecular Formula:C8H5Cl3O
XLogP3-AA:3.5
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:2
Tautomer Count:2
Exact Mass:221.940598
MonoIsotopic Mass:221.940598
Topological Polar Surface Area:17.1
Heavy Atom Count:12
Formal Charge:0
Complexity:172
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:2
Conformer Sampling RMSD:0.6
CID Conformer Count:8

Safety and Handling

【Hazard Codes】
T:Toxic
【Risk Statements】
R23/24/25;R34;R51/53
【Safety Statements 】
S26;S37/39;S45;S61
【HazardClass】
8
【Hazard Note】

Corrosive/Lachrymatory

【PackingGroup 】
III
【Sensitive】
Lachrymatory
【Transport】
1759

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