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54970-72-8 molecular structure
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sodium 3,5-dichloro-2-hydroxybenzene-1-sulfonate

ChemBase ID: 101028
Molecular Formular: C6H3Cl2NaO4S
Molecular Mass: 265.04639
Monoisotopic Mass: 263.90267922
SMILES and InChIs

SMILES:
S(=O)(=O)(c1c(c(cc(c1)Cl)Cl)O)[O-].[Na+]
Canonical SMILES:
Clc1cc(Cl)c(c(c1)S(=O)(=O)[O-])O.[Na+]
InChI:
InChI=1S/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
InChIKey:
NMWCVZCSJHJYFW-UHFFFAOYSA-M

Cite this record

CBID:101028 http://www.chembase.cn/molecule-101028.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 3,5-dichloro-2-hydroxybenzene-1-sulfonate
IUPAC Traditional name
sodium 3,5-dichloro-2-hydroxybenzenesulfonate
potassium 3,5-dichloro-2-hydroxybenzenesulfonate
Synonyms
sodium 3,5-dichloro-6-hydroxybenzenesulfonate
2-HYDROXY-3,5-DICHLOROBENZENE SULFONIC ACID (SODIUM SALT)
Sodium 3,5-dichloro-2-hydroxybenzenesulfonate
3,5-Dichloro-2-hydroxybenzenesulfonic acid sodium salt
3,5-Dichloro-2-hydroxybenzenesulfonic acid
DCHBS
DHBS
Sodium 3,5-dichloro-2-hydroxybenzenesulfonate
3,5-二氯-2-羟基苯磺酸钠盐
CAS Number
54970-72-8
EC Number
259-416-8
MDL Number
MFCD00009798
Beilstein Number
3640643
PubChem SID
24893891
162087866
PubChem CID
3085077

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.4117107  H Acceptors
H Donor LogD (pH = 5.5) 0.332249 
LogD (pH = 7.4) 0.3299868  Log P 2.7086766 
Molar Refractivity 47.1493 cm3 Polarizability 19.501474 Å3
Polar Surface Area 77.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble50 mg/mL, clear, colorless expand Show data source
Melting Point
>300°C expand Show data source
Storage Warning
Hygroscopic expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (TLC) expand Show data source
97% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
Cl2C6H2(OH)SO3Na expand Show data source
Empirical Formula (Hill Notation)
C6H3Cl2NaO4S expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05218842 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - D4645 external link
包装
5, 25, 100 g in poly bottle
Application
Used in conjunction with 4-aminoantipyrine (4-AAP) and hydrogen peroxide (H2O2) for chromogenic quantitation of peroxidase in coupled enzymatic reactions.1,2 Component of Trinder reagent for use with peroxidase to measure generation of hydrogen peroxide in automated systems.3,4
Sigma Aldrich - 238821 external link
Packaging
25 g in poly bottle
Sigma Aldrich - 35867 external link
Other Notes
Chromogenic substrate for the spectrophotometric assay of hydrogen peroxide5
Application
Used in conjunction with 4-aminoantipyrine (4-AAP) and hydrogen peroxide (H2O2) for chromogenic quantitation of peroxidase in coupled enzymatic reactions.1,2 Component of Trinder reagent for use with peroxidase to measure generation of hydrogen peroxide in automated systems.3,4

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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