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Cas Database |
| Name |
Benzenesulfonic acid,4-amino-3-nitro-, sodium salt (1:1) |
EINECS | 225-735-6 |
| CAS No. | 5042-33-1 | Density | 0.99?g/mL?at 25?°C(lit.) |
| PSA | 137.42000 | LogP | 2.26630 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C6H5N2NaO5S | Boiling Point | 99-100?°C11?mm Hg(lit.) |
| Molecular Weight | 240.172 | Flash Point | 190?°F |
| Transport Information | N/A | Appearance | yellow brown crystals |
| Safety | 26-36/37/39 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Benzenesulfonicacid, 4-amino-3-nitro-, monosodium salt (9CI);Sulfanilic acid, 3-nitro-,sodium salt (6CI);Sodium 2-nitroaniline-4-sulfonate;Sodium 3-nitro-4-aminobenzenesulfonate; |
Article Data | 1 |
Benzenesulfonic acid,4-amino-3-nitro-, sodium salt (1:1) Synthetic route
- 84202-48-2
ethyl<(4-chlorosulfonyl-2-nitro)phenyl>carbamate
- 5042-33-1
sodium salt of 4-amino-3-nitrobenzenesulfonic acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride; sodium hydroxide 1.) ethanol, reflux, 4 h, 2.) water; Multistep reaction; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 72 percent / chlorosulfonic acid / 3 h / 55 - 65 °C 2: NaNO3, conc. H2SO4 / 3 h / 0 - 5 °C 3: 1.) aq. NaOH, 2.) hydrochloric acid / 1.) ethanol, reflux, 4 h, 2.) water View Scheme |
- 21208-62-8
ethyl 4-(chlorosulfonyl)phenylcarbamate
- 5042-33-1
sodium salt of 4-amino-3-nitrobenzenesulfonic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: NaNO3, conc. H2SO4 / 3 h / 0 - 5 °C 2: 1.) aq. NaOH, 2.) hydrochloric acid / 1.) ethanol, reflux, 4 h, 2.) water View Scheme |
- 2621-84-3
N-(ethoxycarbonyl)-2-nitroaniline
- 5042-33-1
sodium salt of 4-amino-3-nitrobenzenesulfonic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 0.39 g / chlorosulfonic acid 2: 1.) aq. NaOH, 2.) hydrochloric acid / 1.) ethanol, reflux, 4 h, 2.) water View Scheme |
- 5042-33-1
sodium salt of 4-amino-3-nitrobenzenesulfonic acid
- 84202-56-2
4-amino-3-nitrobenzenesulfonyl chloride
| Conditions | Yield |
|---|---|
| With trichlorophosphate | 87% |
- 5042-33-1
sodium salt of 4-amino-3-nitrobenzenesulfonic acid
| Conditions | Yield |
|---|---|
| With tin(ll) chloride at 70℃; Reduction; |
- 5042-33-1
sodium salt of 4-amino-3-nitrobenzenesulfonic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: SnCl2 / 70 °C 2: HCl; water / 96 h / Heating View Scheme |
- 5042-33-1
sodium salt of 4-amino-3-nitrobenzenesulfonic acid
| Conditions | Yield |
|---|---|
| Stage #1: sodium salt of 4-amino-3-nitrobenzenesulfonic acid With hydrogenchloride; sodium nitrite In water for 0.5h; pH=4 - 5; Stage #2: 2-(3-sulfopropylthio)-5-acetylaminoaniline With sodium carbonate In water for 3.08333h; pH=3 - 5; |
Benzenesulfonic acid,4-amino-3-nitro-, sodium salt (1:1) Specification
The Benzenesulfonic acid,4-amino-3-nitro-, sodium salt (1:1), with the CAS registry number 5042-33-1, is also known as 2-Nitroaniline-4-sulphonic acid,sodium salt. Its EINECS registry number is 225-735-6. This chemical's molecular formula is C6H5N2NaO5S and molecular weight is 240.1691. What's more, both its IUPAC name and systematic name are the same which is called Sodium 4-amino-3-nitrobenzenesulfonate. In addition, it is yellow brown crystals and it is used as the intermediate of dye.
Physical properties about Benzenesulfonic acid,4-amino-3-nitro-, sodium salt (1:1) are: (1)ACD/LogP: 0.88; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.62; (4)ACD/LogD (pH 7.4): -2.62; (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: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 111.81 Å2.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: [Na+].O=[N+]([O-])c1cc(ccc1N)S([O-])(=O)=O
(2) InChI: InChI=1/C6H6N2O5S.Na/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10;/h1-3H,7H2,(H,11,12,13);/q;+1/p-1
(3) InChIKey: SXTOGAIYFMTUAD-REWHXWOFAG
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