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127-68-4

Basic Information
CAS No.: 127-68-4
Name: Sodium 3-nitrobenzenesulphonate
Molecular Structure:
Molecular Structure of 127-68-4 (Sodium 3-nitrobenzenesulphonate)
Formula: C6H5NNaO5S
Molecular Weight: 225.157
Synonyms: Benzenesulfonicacid, 3-nitro-, sodium salt (9CI);Benzenesulfonic acid, m-nitro-, sodium salt(8CI);3-Nitrobenzenesulfonic acid sodium salt;Ludigol;Nacan;Nitrol S;Sodium m-nitrobenzenesulfonate;m-Nitrobenzenesulfonicacid sodium salt;3-Nitrobenzenesulfonicacidsodiumsalt;benzenesulfonic acid, 3-nitro-, sodium salt (1:1);Natrium-3-nitrobenzolsulfonat;Sodium 3-Nitrobenzenesulfonate;
EINECS: 204-857-3
Density: 1.637g/cm3
Melting Point: 350 °C
Boiling Point: 215 - 219oC
Flash Point: 100 °C
Solubility: 200 g/L (20 °C) in water
Appearance: white crystalline solid
Hazard Symbols: IrritantXi
Risk Codes: 36-43
Safety: 24-26-37
PSA: 111.40000
LogP: 2.10290
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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The Benzenesulfonic acid,3-nitro-, sodium salt (1:1), with the CAS registry number 127-68-4 and EINECS registry number 204-857-3, has the systematic name of sodium 3-nitrobenzenesulfonate. It is a kind of white crystalline solid, and belongs to the following product categoreis: Intermediates of Dyes and Pigments; Benzene derivatives; Organics; Organic acids. And the molecular formula of this chemical is C6H5NNaO5S. What's more, it is usually used as catalyst, and it also used in organic synthesis and dye industry.

The physical properties of Benzenesulfonic acid,3-nitro-, sodium salt (1:1) are as followings: (1)ACD/LogP: 0.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.81; (4)ACD/LogD (pH 7.4): -2.81; (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: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 108.57 Å2.

Preparation of Benzenesulfonic acid,3-nitro-, sodium salt (1:1): Industrially, it is prepared by the sulfonation and neutralization of nitrobenzene. And the consumption of raw materials are: Benzene (98%) 400kg/t, sulfuric acid (98%) 550kg/t, nitric acid (98%) 390kg/t, liquid caustic soda (30%) 500kg/t, fuming sulfuric acid (containing SO320%) 410kg/t, lime milk 550kg/t, soda ash (95%) 30kg/t.
(1)  C6H5NO2+H2SO4.SO3→C6H6SO5S+H2SO4      (2)  RC6H4SO3H+NaOH→C6H5NNaO5S+H2O

You should be cautious while dealing with this chemical. It irritates to eyes, and may cause sensitization by skin contact. Therefore, you had better take the following instructions: Wear suitable gloves to avoid contacting with skin, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].O=S([O-])(=O)c1cc([N+]([O-])=O)ccc1
(2)InChI: InChI=1/C6H5NO5S.Na/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;/h1-4H,(H,10,11,12);/q;+1/p-1
(3)InChIKey: LJRGBERXYNQPJI-REWHXWOFAM

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 11gm/kg (11000mg/kg)   "Sbornik Vysledku Toxixologickeho Vysetreni Latek A Pripravku," Marhold, J.V., Institut Pro Vychovu Vedoucicn Pracovniku Chemickeho Prumyclu Praha, Czechoslovakia, 1972Vol. -, Pg. 179, 1972.