CAS No.17691-19-9,4-CHLORO-3-NITROBENZENESULFONIC ACID, SODIUM SALT Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	17691-19-9
Name:	4-CHLORO-3-NITROBENZENESULFONIC ACID, SODIUM SALT
Article Data:	1

Formula:	C₆H₃ClNNaO₅S
Molecular Weight:	259.602
Synonyms:	Benzenesulfonicacid, 4-chloro-3-nitro-, sodium salt (6CI,9CI);Sodium 1-chloro-2-nitrobenzene-4-sulfonate;benzenesulfonic acid, 4-chloro-3-nitro-, sodium salt (1:1);Sodium 4-chloro-3-nitrobenzenesulfonate;Sodium-3-nitro-4-chloro-benzene sulfonic acid;
EINECS:	241-680-0
Density:	1.747[at 20℃]
Melting Point:	204-208?°C(lit.)
Boiling Point:	595.75℃[at 101 325 Pa]
Solubility:	1000g/L at 25℃
Appearance:	Slightly yellow crystalline powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-37/39
PSA:	111.40000
LogP:	2.75630

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Specification

The Benzenesulfonic acid,4-chloro-3-nitro-, sodium salt (1:1), with the CAS registry number 17691-19-9 and EINECS registry number 241-680-0, has the systematic name of sodium 4-chloro-3-nitrobenzenesulfonate. It is a kind of slightly yellow crystalline powder, and belongs to the following product categories: Intermediates of Dyes and Pigments; Organic Building Blocks; Sulfonic/Sulfinic Acids; Sulfur Compounds. And the molecular formula of the chemical is C₆H₃ClNNaO₅S.

The characteristics of Benzenesulfonic acid,4-chloro-3-nitro-, sodium salt (1:1) are as followings: (1)ACD/LogP: 1.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.16; (4)ACD/LogD (pH 7.4): -2.16; (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.

Uses of Benzenesulfonic acid,4-chloro-3-nitro-, sodium salt (1:1): It can react with methyl-triphenyl-phosphonium; bromide to produce methyltriphenylphosphonium 4-chloro-3-nitrobenzenesulfonate. This reaction will need menstruum H₂O, and the yield is about 91.8%.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Na+].O=[N+]([O-])c1cc(ccc1Cl)S([O-])(=O)=O
(2)InChI: InChI=1/C6H4ClNO5S.Na/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10;/h1-3H,(H,11,12,13);/q;+1/p-1
(3)InChIKey: POUGKTDTYSAMAT-REWHXWOFAM