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13061-28-4

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Basic Information
CAS No.: 13061-28-4
Name: 1-(2,4,5-trichlorophenyl)ethan-1-one
Article Data: 11
Molecular Structure:
Molecular Structure of 13061-28-4 (1-(2,4,5-trichlorophenyl)ethan-1-one)
Formula: C8H5Cl3O
Molecular Weight: 223.486
Synonyms: Acetophenone,2',4',5'-trichloro- (7CI,8CI);2',4',5'-Trichloroacetophenone;
EINECS: 235-954-9
Density: 1.425 g/cm3
Boiling Point: 292.7 °C at 760 mmHg
Flash Point: 122.4 °C
PSA: 17.07000
LogP: 3.84940
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Synthetic route
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Conditions
ConditionsYield
With aluminum (III) chloride at 20℃; for 3h;82%
With aluminium trichloride
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2,4,5-trichlorobenzoic acid

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2,4,5-trichloroacetophenone

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: thionyl chloride
2: benzene / Erwaermen des Reaktionsgemisches
View Scheme
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2,4,5-tri-chloro-benzonitrile

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Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: aqueous sulfuric acid / Versetzen des mit Wasser verduennten Reaktionsgemisches mit Natriumnitrit
2: thionyl chloride
3: benzene / Erwaermen des Reaktionsgemisches
View Scheme
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2,4,5-trichloroaniline

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2,4,5-trichloroacetophenone

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: aqueous hydrochloric acid; copper (I)-cyanide / Diazotization
2: aqueous sulfuric acid / Versetzen des mit Wasser verduennten Reaktionsgemisches mit Natriumnitrit
3: thionyl chloride
4: benzene / Erwaermen des Reaktionsgemisches
View Scheme
18815-73-1

methylzinc iodide

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2,4,6-trichlorobenzoyl chloride

13061-28-4

2,4,5-trichloroacetophenone

Conditions
ConditionsYield
With benzene Erwaermen des Reaktionsgemisches;
108-24-7

acetic anhydride

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1,2,4-Trichlorobenzene

13061-28-4

2,4,5-trichloroacetophenone

Conditions
ConditionsYield
With aluminium trichloride
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1-(2-amino-4,5-dichloro-phenyl)-ethanone

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2,4,5-trichloroacetophenone

Conditions
ConditionsYield
(i) NaNO2, H2SO4, (ii) CuCl, aq. HCl; Multistep reaction;
616-38-6

carbonic acid dimethyl ester

13061-28-4

2,4,5-trichloroacetophenone

methyl 3-oxo-3-(2,4,5-trichlorophenyl)propanoate

Conditions
ConditionsYield
With 3-acetyl-2,5-dichlorothiophene; sodium hydride at 84 - 86℃; for 2h;84%
64-17-5

ethanol

13061-28-4

2,4,5-trichloroacetophenone

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1-Ethoxy-2-(2,4,5-trichlor-phenyl)-ethen

Conditions
ConditionsYield
(i) PCl5, benzene-1,4-diol, (ii) /BRN= 1718733/, KOH; Multistep reaction;
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2,4,5-trichloroacetophenone

6546-87-8

1,2,4-trichloro-5-ethynyl-benzene

Conditions
ConditionsYield
(i) PCl5, benzene-1,4-diol, (ii) KOH; Multistep reaction;
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Specification

The Ethanone,1-(2,4,5-trichlorophenyl)-, with the CAS registry number 13061-28-4, is also known as 1-(2,4,5-Trichlorophenyl)ethan-1-one. Its EINECS registry number is 235-954-9. This chemical's molecular formula is C8H5Cl3O and molecular weight is 223.4837. What's more, its systematic name is called 1-(2,4,5-Trichlorophenyl)ethanone.

Physical properties about Ethanone,1-(2,4,5-trichlorophenyl)- are: (1)ACD/LogP: 3.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.43; (4)ACD/LogD (pH 7.4): 3.43; (5)ACD/BCF (pH 5.5): 240.16; (6)ACD/BCF (pH 7.4): 240.16; (7)ACD/KOC (pH 5.5): 1760.23; (8)ACD/KOC (pH 7.4): 1760.23; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.563; (14)Molar Refractivity: 50.96 cm3; (15)Molar Volume: 156.8 cm3; (16)Surface Tension: 42.3 dyne/cm; (17)Density: 1.425 g/cm3; (18)Flash Point: 122.4 °C; (19)Enthalpy of Vaporization: 53.22 kJ/mol; (20)Boiling Point: 292.7 °C at 760 mmHg; (21)Vapour Pressure: 0.0018 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc1cc(C(=O)C)c(Cl)cc1Cl
(2) InChI: InChI=1/C8H5Cl3O/c1-4(12)5-2-7(10)8(11)3-6(5)9/h2-3H,1H3
(3) InChIKey: OPPQOJRXXODMKR-UHFFFAOYAF