CAS No.5042-33-1,2-NITROANILINE-4-SULFONIC ACID SODIUM SALT Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5042-33-1
Name:	2-NITROANILINE-4-SULFONIC ACID SODIUM SALT
Article Data:	1

Formula:	C₆H₅N₂NaO₅S
Molecular Weight:	240.172
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;
EINECS:	225-735-6
Density:	0.99?g/mL?at 25?°C(lit.)
Boiling Point:	99-100?°C11?mm Hg(lit.)
Flash Point:	190?°F
Appearance:	yellow brown crystals
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	137.42000
LogP:	2.26630

Synthetic route

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

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

Conditions

Conditions	Yield
With hydrogenchloride; sodium hydroxide 1.) ethanol, reflux, 4 h, 2.) water; Multistep reaction;

: 101-99-5
N-carboethoxyaniline

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

Conditions

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

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

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

Conditions	Yield
With trichlorophosphate	87%

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

: 3,4-diaminobenzenesulfonic acid monohydrochloric acid

Conditions

Conditions	Yield
With tin(ll) chloride at 70℃; Reduction;

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

: nitrilotris(2-benzimidazolylmethyl-6-sulfonate)

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: SnCl2 / 70 °C 2: HCl; water / 96 h / Heating View Scheme

: 2-(3-sulfopropylthio)-5-acetylaminoaniline

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

: C17H19N5O9S3

Conditions

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;

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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