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51527-73-2 molecular structure
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2,4,6-trichlorobenzene-1-sulfonyl chloride

ChemBase ID: 10009
Molecular Formular: C6H2Cl4O2S
Molecular Mass: 279.95588
Monoisotopic Mass: 277.85296102
SMILES and InChIs

SMILES:
c1c(cc(c(c1Cl)S(=O)(=O)Cl)Cl)Cl
Canonical SMILES:
Clc1cc(Cl)c(c(c1)Cl)S(=O)(=O)Cl
InChI:
InChI=1S/C6H2Cl4O2S/c7-3-1-4(8)6(5(9)2-3)13(10,11)12/h1-2H
InChIKey:
WHJAQKAAIOHCGN-UHFFFAOYSA-N

Cite this record

CBID:10009 http://www.chembase.cn/molecule-10009.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4,6-trichlorobenzene-1-sulfonyl chloride
IUPAC Traditional name
2,4,6-trichlorobenzenesulfonyl chloride
Synonyms
2,4,6-Trichlorobenzenesulfonyl chloride
2,4,6-Trichlorobenzenesulfonyl chloride
2,4,6-Trichlorobenzenesulphonyl chloride 98%
2,4,6-三氯苯磺酰氯
CAS Number
51527-73-2
EC Number
000-000-0
MDL Number
MFCD00052973
Beilstein Number
1534870
PubChem SID
24879484
160973316
PubChem CID
521335

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7316828  LogD (pH = 7.4) 3.7316828 
Log P 3.7316828  Molar Refractivity 54.6666 cm3
Polarizability 22.381237 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
43-46°C expand Show data source
44-48 °C(lit.) expand Show data source
44-48°C expand Show data source
45 - 46°C expand Show data source
Hydrophobicity(logP)
2.309 expand Show data source
Storage Warning
Corrosive/Moisture Sensitive expand Show data source
Moisture Sensitive expand Show data source
MOISTURE SENSITIVE, CORROSIVE expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
UN3261 expand Show data source
MSDS Link
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
14-34 expand Show data source
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
8-20-26-30-36/37/39-45-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 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
GHS Precautionary statements
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
95% expand Show data source
96% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
Cl3C6H2SO2Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 555649 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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