CAS No.5138-91-0,2-CHLOROTOLUENE-4-SULFONIC ACID SODIUM SALT Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5138-91-0
Name:	2-CHLOROTOLUENE-4-SULFONIC ACID SODIUM SALT

Formula:	C₇H₆ClNaO₃S
Molecular Weight:	228.6285
Synonyms:	Benzenesulfonicacid, 3-chloro-4-methyl-, sodium salt (9CI);p-Toluenesulfonic acid, 3-chloro-,sodium salt (7CI,8CI);2-Chlorotoluene-4-sulfonic acid sodium salt;3-Chloro-4-methylbenzenesulfonic acid sodium salt;Sodium3-chloro-p-toluenesulfonate;Sodium 3-chlorotoluene-4-sulfonate;sodium 3-chloro-4-methylbenzenesulfonate;
EINECS:	225-901-8
Density:	1.471g/cm3
Safety:	22
PSA:	65.58000
LogP:	2.63330

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Specification

The Benzenesulfonic acid,3-chloro-4-methyl-, sodium salt (1:1), with the CAS registry number 5138-91-0 and EINECS registry number 225-901-8, has the systematic name and IUPAC name of sodium 3-chloro-4-methylbenzenesulfonate. And the molecular formula of the chemical is C₇H₆ClNaO₃S. What's more, while dealing with this chemical, you should not breathe dust.

The characteristics of Benzenesulfonic acid,3-chloro-4-methyl-, sodium salt (1:1) are as followings: (1)ACD/LogP: 1.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.61; (4)ACD/LogD (pH 7.4): -1.61; (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: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 62.75 Å².

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Na+].Clc1cc(ccc1C)S([O-])(=O)=O
(2)InChI: InChI=1/C7H7ClO3S.Na/c1-5-2-3-6(4-7(5)8)12(9,10)11;/h2-4H,1H3,(H,9,10,11);/q;+1/p-1
(3)InChIKey: FQFDFCOTXFCZMB-REWHXWOFAM