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CAS No.: | 22892-96-2 |
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Name: | 4-Chloro-3-nitro-5-sulphamoylbenzoic acid |
Molecular Structure: | |
Formula: | C7H5ClN2O6S |
Molecular Weight: | 280.645 |
Synonyms: | Benzoicacid, 4-chloro-3-nitro-5-sulfamoyl- (8CI);4-Chloro-3-nitro-5-sulfamoylbenzoateacid;4-Chloro-3-nitro-5-sulfamoylbenzoic acid;4-Chloro-3-nitro-5-sulfamylbenzoic acid;5-Aminosulfonyl-4-chloro-3-nitrobenzoic acid; |
EINECS: | 245-310-9 |
Density: | 1.814 g/cm3 |
Melting Point: | 227-231 °C |
Boiling Point: | 563.5 °C at 760 mmHg |
Flash Point: | 294.6 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 151.66000 |
LogP: | 2.89810 |
N-methylhomoveratrylamine
4-chloro-3-nitro-5-sulfamoylbenzoic acid
4-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-3-nitro-5-sulfamoylbenzoic acid
Conditions | Yield |
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Stage #1: N-methylhomoveratrylamine; 4-chloro-3-nitro-5-sulfamoylbenzoic acid In water for 11h; Reflux; Stage #2: With hydrogenchloride In water pH=Ca. 2; | 94% |
2-(3-Fluorophenyl)ethylamine
4-chloro-3-nitro-5-sulfamoylbenzoic acid
4-{[2-(3-fluorophenyl)ethyl]amino}-3-nitro-5-sulfamoylbenzoic acid
Conditions | Yield |
---|---|
Stage #1: 2-(3-Fluorophenyl)ethylamine; 4-chloro-3-nitro-5-sulfamoylbenzoic acid In water for 2.5h; Reflux; Stage #2: With sodium hydroxide In water at 20℃; pH=Ca. 11; Stage #3: With hydrogenchloride In diethyl ether; water pH=Ca. 2; | 91% |
4-Methoxyphenethylamine
4-chloro-3-nitro-5-sulfamoylbenzoic acid
4-{[2-(4-methoxyphenyl)ethyl]amino}-3-nitro-5-sulfamoylbenzoic acid
Conditions | Yield |
---|---|
Stage #1: 4-Methoxyphenethylamine; 4-chloro-3-nitro-5-sulfamoylbenzoic acid In water for 2.5h; Reflux; Stage #2: With sodium hydroxide In water at 20℃; pH=Ca. 11; Stage #3: With hydrogenchloride In diethyl ether; water pH=Ca. 2; | 87% |
phenethylamine
4-chloro-3-nitro-5-sulfamoylbenzoic acid
3-nitro-4-[(2-phenylethyl)amino]-5-sulfamoylbenzoic acid
Conditions | Yield |
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Stage #1: phenethylamine; 4-chloro-3-nitro-5-sulfamoylbenzoic acid In water for 2.5h; Reflux; Stage #2: With sodium hydroxide In water at 20℃; pH=Ca. 11; Stage #3: With hydrogenchloride In diethyl ether; water pH=Ca. 2; | 85% |
With hydrogenchloride In water |
2-(3,4-dimethoxyphenyl)-ethylamine
4-chloro-3-nitro-5-sulfamoylbenzoic acid
Conditions | Yield |
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Stage #1: 2-(3,4-dimethoxyphenyl)-ethylamine; 4-chloro-3-nitro-5-sulfamoylbenzoic acid In water for 2.5h; Reflux; Stage #2: With sodium hydroxide In water at 20℃; pH=Ca. 11; Stage #3: With hydrogenchloride In diethyl ether; water pH=Ca. 2; | 80% |
2-(3-methoxyphenyl)-1-ethanamine
4-chloro-3-nitro-5-sulfamoylbenzoic acid
4-{[2-(3-methoxyphenyl)ethyl]amino}-3-nitro-5-sulfamoylbenzoic acid
Conditions | Yield |
---|---|
Stage #1: 2-(3-methoxyphenyl)-1-ethanamine; 4-chloro-3-nitro-5-sulfamoylbenzoic acid In water for 2.5h; Reflux; Stage #2: With sodium hydroxide In water at 20℃; pH=Ca. 11; Stage #3: With hydrogenchloride In diethyl ether; water pH=Ca. 2; | 78% |
o-methoxy-2-phenylethylamine
4-chloro-3-nitro-5-sulfamoylbenzoic acid
4-{[2-(2-methoxyphenyl)ethyl]amino}-3-nitro-5-sulfamoylbenzoic acid
Conditions | Yield |
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Stage #1: o-methoxy-2-phenylethylamine; 4-chloro-3-nitro-5-sulfamoylbenzoic acid In water for 2.5h; Reflux; Stage #2: With sodium hydroxide In water at 20℃; pH=Ca. 11; Stage #3: With hydrogenchloride In diethyl ether; water pH=Ca. 2; | 75% |
morpholine
4-chloro-3-nitro-5-sulfamoylbenzoic acid
4-morpholino-3-nitro-5-sulfamoylbenzoic acid
Conditions | Yield |
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Reflux; | 67% |
3-METHOXYBENZYLAMINE
4-chloro-3-nitro-5-sulfamoylbenzoic acid
4-[(3-methoxybenzyl)amino]-3-nitro-5-sulfamoylbenzoic acid
Conditions | Yield |
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Stage #1: 3-METHOXYBENZYLAMINE; 4-chloro-3-nitro-5-sulfamoylbenzoic acid In water at 20℃; for 15h; Stage #2: With hydrogenchloride In water Heating; | 64% |
4-Fluorophenol
4-chloro-3-nitro-5-sulfamoylbenzoic acid
4-(4-fluorophenoxy)-3-nitro-5-sulfamoylbenzoic acid
Conditions | Yield |
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With sodium hydrogencarbonate In water at 85℃; for 16h; | 61% |
With sodium hydrogencarbonate In water at 85℃; for 16h; | 61% |
Stage #1: 4-Fluorophenol; 4-chloro-3-nitro-5-sulfamoylbenzoic acid With sodium hydrogencarbonate In water at 0 - 100℃; for 12h; Stage #2: With hydrogenchloride In water at 20℃; |
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The Benzoic acid,3-(aminosulfonyl)-4-chloro-5-nitro-, with the CAS registry number 22892-96-2, is also known as Benzoic acid, 3-(aminosulfonyl)-4-chloro-5-nitro-. It belongs to the product categories of API intermediates; Intermediates of Bumetanide. Its EINECS number is 245-310-9. This chemical's molecular formula is C7H5ClN2O6S and formula weight is 280.64. What's more, its IUPAC name is called 4-chloro-3-nitro-5-sulfamoylbenzoic acid.
Physical properties of Benzoic acid,3-(aminosulfonyl)-4-chloro-5-nitro-: (1)ACD/LogP: 1.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.43; (4)ACD/LogD (pH 7.4): -2.01; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 8; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.648; (13)Molar Refractivity: 56.32 cm3; (14)Molar Volume: 154.7 cm3; (15)Surface Tension: 83.5 dyne/cm; (16)Density: 1.814 g/cm3; (17)Melting Point: 227-231 °C; (18)Flash Point: 294.6 °C; (19)Enthalpy of Vaporization: 89.09 kJ/mol; (20)Boiling Point: 563.5 °C at 760 mmHg; (21)Vapour Pressure: 1.56E-13 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])Cl)S(=O)(=O)N)C(=O)O
(2)InChI: InChI=1S/C7H5ClN2O6S/c8-6-4(10(13)14)1-3(7(11)12)2-5(6)17(9,15)16/h1-2H,(H,11,12)(H2,9,15,16)
(3)InChIKey: ACYLUAGCBGTEJF-UHFFFAOYSA-N