CAS No.54970-72-8,Sodium 3,5-chloro-6-hydroxybenzenesulfonate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	54970-72-8
Name:	Sodium 3,5-chloro-6-hydroxybenzenesulfonate
Article Data:	3

Formula:	C₆H₃Cl₂NaO₄S
Molecular Weight:	265.049
Synonyms:	1-Phenol-2-sulfonicacid, 4,6-dichloro-, sodium salt (6CI);Benzenesulfonic acid, 3,5-dichloro-2-hydroxy-,monosodium salt (9CI);Sodium 2-hydroxy-3,5-dichlorobenzenesulfonate;Sodium3,5-dichloro-2-hydroxybenzenesulfonate;DHBS;
EINECS:	259-416-8
Melting Point:	>300 °C
Appearance:	white to off-white powder
Hazard Symbols:	Xi
Risk Codes:	36/38-36/37/38
Safety:	24/25-36-26
PSA:	85.81000
LogP:	2.68390

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Specification

The Sodium 3,5-chloro-6-hydroxybenzenesulfonate, with the CAS registry number 54970-72-8 and EINECS registry number 259-416-8, has the systematic name of sodium 3,5-dichloro-2-hydroxybenzenesulfonate. It belongs to the following product categories: API intermediates; Enzyme substrates. And the molecular formula of the chemical is C₆H₃Cl₂NaO₄S.

The characteristics of Sodium 3,5-chloro-6-hydroxybenzenesulfonate are as followings: (1)ACD/LogP: 2.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.62; (4)ACD/LogD (pH 7.4): -0.86; (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: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 71.98 Å².

You should be cautious while dealing with this chemical. It irritates to eyes and skin. Therefore, you had better take the following instructions: Avoid contact with skin and eyes.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Na+].Clc1cc(Cl)cc(c1O)S([O-])(=O)=O
(2)InChI: InChI=1/C6H4Cl2O4S.Na/c7-3-1-4(8)6(9)5(2-3)13(10,11)12;/h1-2,9H,(H,10,11,12);/q;+1/p-1
(3)InChIKey: NMWCVZCSJHJYFW-REWHXWOFAU