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CAS No.: | 137-47-3 |
---|---|
Name: | 2-NITROCHLOROBENZENE-4-(N,N-DIMETHYL)-SULPHONAMIDE |
Article Data: | 8 |
Molecular Structure: | |
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 |
3-(Dimethylaminomethyl)indole
3-nitro-4-chlorosulfonyl chloride
4-chloro-N,N-dimethyl-3-nitrobenzenesulfonamide
Conditions | Yield |
---|---|
With triethylamine In acetonitrile at 25℃; for 24h; | 84% |
With triethylamine In acetonitrile at 25℃; for 24h; | 84% |
3-nitro-4-chlorosulfonyl chloride
dimethyl amine
4-chloro-N,N-dimethyl-3-nitrobenzenesulfonamide
Conditions | Yield |
---|---|
In tetrahydrofuran | 20% |
3-nitro-4-chlorosulfonyl chloride
N,N-dimethylammonium chloride
4-chloro-N,N-dimethyl-3-nitrobenzenesulfonamide
Conditions | Yield |
---|---|
With triethylamine In 1,2-dichloro-ethane at 20℃; for 2h; |
Conditions | Yield |
---|---|
With dimethyl amine In water; toluene |
diethyl ether
2-chloro-3-nitrobenzenesulfonyl chloride
4-chloro-N,N-dimethyl-3-nitrobenzenesulfonamide
Conditions | Yield |
---|---|
With dimethyl amine In methanol; water |
4-chloro-N,N-dimethyl-3-nitrobenzenesulfonamide
3-hydroxy-5-tert-butylisoxazole
5-t-butyl-2-(4-dimethylsulfamoyl-2-nitrophenyl)-4-isoxazolin-3-one
Conditions | Yield |
---|---|
With hydrogenchloride; potassium carbonate In dimethyl sulfoxide | 89.5% |
4-chloro-N,N-dimethyl-3-nitrobenzenesulfonamide
Conditions | Yield |
---|---|
With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 8h; Smiles Aromatic Rearrangement; | 89% |
Conditions | Yield |
---|---|
With N-ethyl-N,N-diisopropylamine In isopropyl alcohol for 18h; Reflux; | 81% |
2-(4,5-dihydro-1H-imidazol-2-yl)-benzenethiol
4-chloro-N,N-dimethyl-3-nitrobenzenesulfonamide
Conditions | Yield |
---|---|
With caesium carbonate In N,N-dimethyl-formamide at 75℃; Smiles Aromatic Rearrangement; | 66% |
4-chloro-N,N-dimethyl-3-nitrobenzenesulfonamide
3-ethylamino propionitrile
A
2-nitro-4-dimethylsulfamoyl-N-ethylaniline
B
2-nitro-4-dimethylsulfamoyl-N-ethyl-N-β-cyanoethylaniline
Conditions | Yield |
---|---|
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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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