Product Name

  • Name

    2-NITROANILINE-4-SULFONIC ACID SODIUM SALT

  • EINECS 225-735-6
  • CAS No. 5042-33-1
  • Article Data1
  • CAS DataBase
  • Density 0.99?g/mL?at 25?°C(lit.)
  • Solubility
  • Melting Point
  • Formula C6H5N2NaO5S
  • Boiling Point 99-100?°C11?mm Hg(lit.)
  • Molecular Weight 240.172
  • Flash Point 190?°F
  • Transport Information
  • Appearance yellow brown crystals
  • Safety 26-36/37/39
  • Risk Codes 36/37/38
  • Molecular Structure Molecular Structure of 5042-33-1 (2-NITROANILINE-4-SULFONIC ACID SODIUM SALT)
  • Hazard Symbols
  • 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;
  • PSA 137.42000
  • LogP 2.26630

Synthetic route

ethyl<(4-chlorosulfonyl-2-nitro)phenyl>carbamate
84202-48-2

ethyl<(4-chlorosulfonyl-2-nitro)phenyl>carbamate

sodium salt of 4-amino-3-nitrobenzenesulfonic acid
5042-33-1

sodium salt of 4-amino-3-nitrobenzenesulfonic acid

Conditions
ConditionsYield
With hydrogenchloride; sodium hydroxide 1.) ethanol, reflux, 4 h, 2.) water; Multistep reaction;
N-carboethoxyaniline
101-99-5

N-carboethoxyaniline

sodium salt of 4-amino-3-nitrobenzenesulfonic acid
5042-33-1

sodium salt of 4-amino-3-nitrobenzenesulfonic acid

Conditions
ConditionsYield
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
ethyl 4-(chlorosulfonyl)phenylcarbamate
21208-62-8

ethyl 4-(chlorosulfonyl)phenylcarbamate

sodium salt of 4-amino-3-nitrobenzenesulfonic acid
5042-33-1

sodium salt of 4-amino-3-nitrobenzenesulfonic acid

Conditions
ConditionsYield
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
N-(ethoxycarbonyl)-2-nitroaniline
2621-84-3

N-(ethoxycarbonyl)-2-nitroaniline

sodium salt of 4-amino-3-nitrobenzenesulfonic acid
5042-33-1

sodium salt of 4-amino-3-nitrobenzenesulfonic acid

Conditions
ConditionsYield
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
sodium salt of 4-amino-3-nitrobenzenesulfonic acid
5042-33-1

sodium salt of 4-amino-3-nitrobenzenesulfonic acid

4-amino-3-nitrobenzenesulfonyl chloride
84202-56-2

4-amino-3-nitrobenzenesulfonyl chloride

Conditions
ConditionsYield
With trichlorophosphate87%
sodium salt of 4-amino-3-nitrobenzenesulfonic acid
5042-33-1

sodium salt of 4-amino-3-nitrobenzenesulfonic acid

3,4-diaminobenzenesulfonic acid monohydrochloric acid

3,4-diaminobenzenesulfonic acid monohydrochloric acid

Conditions
ConditionsYield
With tin(ll) chloride at 70℃; Reduction;
sodium salt of 4-amino-3-nitrobenzenesulfonic acid
5042-33-1

sodium salt of 4-amino-3-nitrobenzenesulfonic acid

nitrilotris(2-benzimidazolylmethyl-6-sulfonate)

nitrilotris(2-benzimidazolylmethyl-6-sulfonate)

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: SnCl2 / 70 °C
2: HCl; water / 96 h / Heating
View Scheme
2-(3-sulfopropylthio)-5-acetylaminoaniline

2-(3-sulfopropylthio)-5-acetylaminoaniline

sodium salt of 4-amino-3-nitrobenzenesulfonic acid
5042-33-1

sodium salt of 4-amino-3-nitrobenzenesulfonic acid

C17H19N5O9S3

C17H19N5O9S3

Conditions
ConditionsYield
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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