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CAS No.: | 6021-21-2 |
---|---|
Name: | N-(2-benzoyl-4-chlorophenyl)-2-chloro-N-methylacetamide |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C16H13Cl2NO2 |
Molecular Weight: | 322.191 |
Synonyms: | Acetanilide,2'-benzoyl-2,4'-dichloro-N-methyl- (7CI,8CI);5-Chloro-2-(2-chloro-N-methylacetamido)benzophenone;N-Methyl-2'-benzoyl-2,4'-dichloroacetanilide; |
EINECS: | 227-875-3 |
Density: | 1.328 g/cm3 |
Melting Point: | 122-124℃ |
Boiling Point: | 509.3 °C at 760 mmHg |
Flash Point: | 261.8 °C |
PSA: | 37.38000 |
LogP: | 3.77260 |
chloroacetyl chloride
5-chloro-2-(methylamino)benzophenone
2-(2-chloro-N-methyl-acetamido)-5-chlorobenzophenone
Conditions | Yield |
---|---|
In 2-methyltetrahydrofuran; dichloromethane at 90℃; under 5171.62 Torr; Temperature; Flow reactor; | 99% |
at 25℃; for 5h; Inert atmosphere; | 94.5% |
With sodium hydrogencarbonate In toluene at 40℃; for 2h; | 92% |
In toluene Solvent; | |
In acetonitrile Mechanism; Solvent; |
Conditions | Yield |
---|---|
With hexamethylenetetramine; ammonia; nitric acid In methanol; water; toluene | 96.09% |
With hexamethylenetetramine; urotropin hydrochloride In ethanol Heating; | 90% |
With hexamethylenetetramine; ammonia In methanol at 60℃; for 6h; | 58.4% |
pyridine
2-(2-chloro-N-methyl-acetamido)-5-chlorobenzophenone
1-(6-Chloro-1-methyl-2-oxo-4-phenyl-1,2-dihydro-quinolin-3-yl)-pyridinium; chloride
Conditions | Yield |
---|---|
94% |
2-(2-chloro-N-methyl-acetamido)-5-chlorobenzophenone
A
6-chloro-3,4-epoxy-1,2,3,4-tetrahydro-1-methyl-2-oxo-4-phenylquinoline
B
6-chloro-1,2-dihydro-3-hydroxy-1-methyl-2-oxo-4-phenylquinoline
C
3-amino-6-chloro-1,2-dihydro-1-methyl-2-oxo-4-phenylquinoline
F
diazepam
Conditions | Yield |
---|---|
With ammonia In ethanol at 80℃; for 2h; Mechanism; further reagent; | A n/a B n/a C n/a D n/a E n/a F 65% |
2-(2-chloro-N-methyl-acetamido)-5-chlorobenzophenone
A
6-chloro-1,2-dihydro-3-hydroxy-1-methyl-2-oxo-4-phenylquinoline
B
3-amino-6-chloro-1,2-dihydro-1-methyl-2-oxo-4-phenylquinoline
D
diazepam
Conditions | Yield |
---|---|
With ammonia In ethanol at 80℃; for 2h; Further byproducts given; | A n/a B n/a C n/a D 65% |
2-(2-chloro-N-methyl-acetamido)-5-chlorobenzophenone
A
6-chloro-3,4-epoxy-1,2,3,4-tetrahydro-1-methyl-2-oxo-4-phenylquinoline
Conditions | Yield |
---|---|
With sodium hydrogencarbonate In ethanol at 60℃; for 48h; | A n/a B 5.3% |
3-ethylamino propionitrile
2-(2-chloro-N-methyl-acetamido)-5-chlorobenzophenone
Conditions | Yield |
---|---|
In 1,4-dioxane |
3-(butylamino)propanenitrile
2-(2-chloro-N-methyl-acetamido)-5-chlorobenzophenone
N-(2-Benzoyl-4-chloro-phenyl)-2-[butyl-(2-cyano-ethyl)-amino]-N-methyl-acetamide
Conditions | Yield |
---|---|
In 1,4-dioxane |
N-sec-butyl-β-alanine nitrile
2-(2-chloro-N-methyl-acetamido)-5-chlorobenzophenone
Conditions | Yield |
---|---|
In 1,4-dioxane |
2-aminoacetonitrile
2-(2-chloro-N-methyl-acetamido)-5-chlorobenzophenone
N-(2-Benzoyl-4-chloro-phenyl)-2-(cyanomethyl-amino)-N-methyl-acetamide
Conditions | Yield |
---|---|
In 1,4-dioxane |
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The Acetamide,N-(2-benzoyl-4-chlorophenyl)-2-chloro-N-methyl-, with the CAS registry number 6021-21-2, is also known as 2-Chloro-N-[4-chloro-2-(phenylcarbonyl)phenyl]-N-methylacetamide. Its EINECS number is 227-875-3. This chemical's molecular formula is C16H13Cl2NO2 and molecular weight is 322.19. What's more, its systematic name is N-(2-Benzoyl-4-chlorophenyl)-2-chloro-N-methylacetamide.
Physical properties of Acetamide,N-(2-benzoyl-4-chlorophenyl)-2-chloro-N-methyl- are: (1)ACD/LogP: 3.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.21; (4)ACD/LogD (pH 7.4): 3.21; (5)ACD/BCF (pH 5.5): 160.94; (6)ACD/BCF (pH 7.4): 160.94; (7)ACD/KOC (pH 5.5): 1321.71; (8)ACD/KOC (pH 7.4): 1321.71; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 37.38 Å2; (13)Index of Refraction: 1.616; (14)Molar Refractivity: 84.76 cm3; (15)Molar Volume: 242.5 cm3; (16)Polarizability: 33.6×10-24cm3; (17)Surface Tension: 51 dyne/cm; (18)Density: 1.328 g/cm3; (19)Flash Point: 261.8 °C; (20)Enthalpy of Vaporization: 77.98 kJ/mol; (21)Boiling Point: 509.3 °C at 760 mmHg; (22)Vapour Pressure: 1.72E-10 mmHg at 25°C.
Preparation: this chemical can be prepared by chloroacetyl chloride and 5-chloro-2-methylamino-benzophenone at the temperature of 40°C. This reaction will need reagent aq.NaHCO3 and solvent toluene with the reaction time of 2 hours. The yield is about 92%.
Uses of Acetamide,N-(2-benzoyl-4-chlorophenyl)-2-chloro-N-methyl-: it can be used to produce 7-chloro-1-methyl-5-phenyl-1,3-dihydro-benzo[e][1,4]diazepin-2-one when it is heated. It will need reagent hexamine, hexamine hydrochloride and solvent aq. ethanol. The yield is about 90%.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(c(N(C(=O)CCl)C)cc1)C(=O)c2ccccc2
(2)Std. InChI: InChI=1S/C16H13Cl2NO2/c1-19(15(20)10-17)14-8-7-12(18)9-13(14)16(21)11-5-3-2-4-6-11/h2-9H,10H2,1H3
(3)Std. InChIKey: DSAWUUVGNZAARH-UHFFFAOYSA-N