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885-62-1 molecular structure
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sodium 2,4-dinitrobenzene-1-sulfonate

ChemBase ID: 112026
Molecular Formular: C6H3N2NaO7S
Molecular Mass: 270.15199
Monoisotopic Mass: 269.95586573
SMILES and InChIs

SMILES:
[Na+].[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cc(ccc1S(=O)(=O)[O-])[N+](=O)[O-].[Na+]
InChI:
InChI=1S/C6H4N2O7S.Na/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12;/h1-3H,(H,13,14,15);/q;+1/p-1
InChIKey:
GSBYVRKLPCSLNV-UHFFFAOYSA-M

Cite this record

CBID:112026 http://www.chembase.cn/molecule-112026.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 2,4-dinitrobenzene-1-sulfonate
IUPAC Traditional name
potassium DNBS
sodium DNBS
Synonyms
SODIUM-2,4-DINITRO BENZENE SULFONATE
Sodium 2,4-dinitrobenzenesulfonate
2,4-Dinitrobenzenesulfonic acid sodium salt
2,4-Dinitrobenzenesulfonic acid sodium salt
Sodium 2,4-dinitrobenzenesulfonate
2,4-二硝基苯磺酸钠盐
2,4-二硝基苯磺酸 钠盐
2,4-二硝基苯磺酸钠
CAS Number
885-62-1
EC Number
212-943-7
MDL Number
MFCD00007471
Beilstein Number
6676807
PubChem SID
24855442
24870074
162098154
PubChem CID
70168

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.2632318  H Acceptors
H Donor LogD (pH = 5.5) -1.3422776 
LogD (pH = 7.4) -1.3422779  Log P 1.0341209 
Molar Refractivity 48.1998 cm3 Polarizability 19.038784 Å3
Polar Surface Area 143.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>350 °C(lit.) expand Show data source
Vapor Density
9.3 (vs air) expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Irritant Irritant (Xi) 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
2 expand Show data source
3 expand Show data source
Risk Statements
23/24/25-33-42/43 expand Show data source
36/37/38 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
22-26-36/37/39-45 expand Show data source
26 expand Show data source
26-37 expand Show data source
S:20-25-26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Grade
technical grade expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
<10% 1-chloro-2,4-dinitrobenzene expand Show data source
Linear Formula
(O2N)2C6H3SO3Na expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05222247 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 259934 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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