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1656-44-6 molecular structure
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2,4-dinitrobenzene-1-sulfonyl chloride

ChemBase ID: 87204
Molecular Formular: C6H3ClN2O6S
Molecular Mass: 266.61582
Monoisotopic Mass: 265.94003451
SMILES and InChIs

SMILES:
S(=O)(=O)(c1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])Cl
Canonical SMILES:
[O-][N+](=O)c1cc(ccc1S(=O)(=O)Cl)[N+](=O)[O-]
InChI:
InChI=1S/C6H3ClN2O6S/c7-16(14,15)6-2-1-4(8(10)11)3-5(6)9(12)13/h1-3H
InChIKey:
SSFSNKZUKDBPIT-UHFFFAOYSA-N

Cite this record

CBID:87204 http://www.chembase.cn/molecule-87204.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dinitrobenzene-1-sulfonyl chloride
IUPAC Traditional name
2,4-dinitrobenzenesulfonyl chloride
Synonyms
2,4-Dinitrobenzenesulfonyl chloride
1-(Chlorosulphonyl)-2,4-dinitrobenzene
2,4-Dinitrobenzenesulphonyl chloride
2,4-DINITROBENZENESULFONYL CHLORIDE
2,4-Dinitrobenzene-1-sulfonyl chloride
2,4-二硝基苯磺酰氯
CAS Number
1656-44-6
EC Number
216-749-3
MDL Number
MFCD00007431
Beilstein Number
2147583
PubChem SID
162074320
24848567
PubChem CID
74255

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.007135  H Acceptors
H Donor LogD (pH = 5.5) 1.7995173 
LogD (pH = 7.4) 1.7995173  Log P 1.7995173 
Molar Refractivity 52.8932 cm3 Polarizability 20.580553 Å3
Polar Surface Area 120.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
100-104°C expand Show data source
101-103 °C(lit.) expand Show data source
101-103°C expand Show data source
99-103 °C expand Show data source
Storage Warning
Corrosive/Moisture Sensitive expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
3261 expand Show data source
UN3096 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
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
34 expand Show data source
45-46-34-48/20/21/22 expand Show data source
Safety Statements
20-26-36/37/39-45 expand Show data source
26-36/37/39-45 expand Show data source
53-26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
H314-H318 expand Show data source
H314-H340-H350-H373 expand Show data source
GHS Precautionary statements
P201-P280-P305 + P351 + P338-P310 expand Show data source
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Purity
≥98.0% (AT) expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(O2N)2C6H3SO2Cl expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05204336 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 142956 external link
General description
May contain up to 3.5% benzene
Packaging
5, 25 g in glass bottle
Sigma Aldrich - 42020 external link
Other Notes
Starting material for the preparation of 2,4-dinitro-benzenesulfonic acid hydrazide; "A useful reagent for the Eschenmoser, α,β-cleavage of α,β-epoxy ketones"1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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