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137-47-3

Basic Information
CAS No.: 137-47-3
Name: 2-NITROCHLOROBENZENE-4-(N,N-DIMETHYL)-SULPHONAMIDE
Article Data: 8
Molecular Structure:
Molecular Structure of 137-47-3 (2-NITROCHLOROBENZENE-4-(N,N-DIMETHYL)-SULPHONAMIDE)
Formula: C8H9ClN2O4S
Molecular Weight: 264.689
Synonyms: 4-Chloro-N,N-dimethyl-3-nitrobenzenesulfonamide;5-(Dimethylsulfamoyl)-2-chloronitrobenzene;N,N-Dimethyl-3-nitro-4-chlorobenzenesulfonamide;N,N-Dimethyl-4-chloro-3-nitrobenzenesulfonamide;NSC 231629;
EINECS: 205-295-1
Density: 1.48 g/cm3
Melting Point: 103.5℃ (acetone water )
Boiling Point: 387.3 °C at 760 mmHg
Flash Point: 188 °C
PSA: 91.58000
LogP: 3.10250
Synthetic route
87-52-5

3-(Dimethylaminomethyl)indole

97-08-5

3-nitro-4-chlorosulfonyl chloride

137-47-3

4-chloro-N,N-dimethyl-3-nitrobenzenesulfonamide

Conditions
ConditionsYield
With triethylamine In acetonitrile at 25℃; for 24h;84%
With triethylamine In acetonitrile at 25℃; for 24h;84%
97-08-5

3-nitro-4-chlorosulfonyl chloride

124-40-3

dimethyl amine

137-47-3

4-chloro-N,N-dimethyl-3-nitrobenzenesulfonamide

Conditions
ConditionsYield
In tetrahydrofuran20%
97-08-5

3-nitro-4-chlorosulfonyl chloride

506-59-2

N,N-dimethylammonium chloride

137-47-3

4-chloro-N,N-dimethyl-3-nitrobenzenesulfonamide

Conditions
ConditionsYield
With triethylamine In 1,2-dichloro-ethane at 20℃; for 2h;
97-08-5

3-nitro-4-chlorosulfonyl chloride

137-47-3

4-chloro-N,N-dimethyl-3-nitrobenzenesulfonamide

Conditions
ConditionsYield
With dimethyl amine In water; toluene
60-29-7

diethyl ether

15945-25-2

2-chloro-3-nitrobenzenesulfonyl chloride

137-47-3

4-chloro-N,N-dimethyl-3-nitrobenzenesulfonamide

Conditions
ConditionsYield
With dimethyl amine In methanol; water
137-47-3

4-chloro-N,N-dimethyl-3-nitrobenzenesulfonamide

107403-12-3

3-hydroxy-5-tert-butylisoxazole

118938-18-4

5-t-butyl-2-(4-dimethylsulfamoyl-2-nitrophenyl)-4-isoxazolin-3-one

Conditions
ConditionsYield
With hydrogenchloride; potassium carbonate In dimethyl sulfoxide89.5%
137-47-3

4-chloro-N,N-dimethyl-3-nitrobenzenesulfonamide

tert-butyl (3-(2-mercaptonicotinamido)propyl)carbamate

tert-butyl (3-(9-(N,N-dimethylsulfamoyl)-5-oxobenzo[b]pyrido-[3,2-f][1,4]thiazepin-6(5H)-yl)propyl)carbamate

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 8h; Smiles Aromatic Rearrangement;89%
137-47-3

4-chloro-N,N-dimethyl-3-nitrobenzenesulfonamide

147-93-3

Thiosalicylic acid

2-((4-(N,N-dimethylsulfamoyl)-2-nitrophenyl)thio)benzoic acid

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine In isopropyl alcohol for 18h; Reflux;81%
53440-31-6

2-(4,5-dihydro-1H-imidazol-2-yl)-benzenethiol

137-47-3

4-chloro-N,N-dimethyl-3-nitrobenzenesulfonamide

N,N-dimethyl-2,3-dihydrodibenzo[b,f ]imidazo[1,2-d][1,4]-thiazepine-7-sulfonamide

Conditions
ConditionsYield
With caesium carbonate In N,N-dimethyl-formamide at 75℃; Smiles Aromatic Rearrangement;66%
137-47-3

4-chloro-N,N-dimethyl-3-nitrobenzenesulfonamide

21539-47-9

3-ethylamino propionitrile

A

81676-81-5

2-nitro-4-dimethylsulfamoyl-N-ethylaniline

B

81676-78-0

2-nitro-4-dimethylsulfamoyl-N-ethyl-N-β-cyanoethylaniline

Conditions
ConditionsYield
In methanol at 65℃; for 10h;A 30%
B 65%
In i-Amyl alcohol at 130℃; Product distribution; Mechanism; other temperature, time, solvent;
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Specification

The CAS registry number of Benzenesulfonamide,4-chloro-N,N-dimethyl-3-nitro- is 137-47-3. This chemical is also named as 5-(Dimethylsulfamoyl)-2-chloronitrobenzene. The EINECS registry number of it is 205-295-1. In addition, its molecular formula is C8H9ClN2O4S and molecular weight is 264.69. Its systematic name and IUPAC name are the same which is called 4-chloro-N,N-dimethyl-3-nitrobenzenesulfonamide.

Physical properties about Benzenesulfonamide,4-chloro-N,N-dimethyl-3-nitro- are: (1)ACD/LogP: 2.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.22; (4)ACD/LogD (pH 7.4): 2.22; (5)ACD/BCF (pH 5.5): 28.81; (6)ACD/BCF (pH 7.4): 28.81; (7)ACD/KOC (pH 5.5): 385.79; (8)ACD/KOC (pH 7.4): 385.79; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.58; (13)Molar Refractivity: 59.56 cm3; (14)Molar Volume: 178.7 cm3; (15)Surface Tension: 53.7 dyne/cm; (16)Density: 1.48 g/cm3; (17)Flash Point: 188 °C; (18)Enthalpy of Vaporization: 63.64 kJ/mol; (19)Boiling Point: 387.3 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(ccc1Cl)S(=O)(=O)N(C)C
(2)InChI: InChI=1/C8H9ClN2O4S/c1-10(2)16(14,15)6-3-4-7(9)8(5-6)11(12)13/h3-5H,1-2H3
(3)InChIKey: HBTAOSGHCXUEKI-UHFFFAOYAA