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82417-45-6 molecular structure
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2,3-dichlorobenzene-1-sulfonyl chloride

ChemBase ID: 9062
Molecular Formular: C6H3Cl3O2S
Molecular Mass: 245.51082
Monoisotopic Mass: 243.89193338
SMILES and InChIs

SMILES:
c1cc(c(c(c1)S(=O)(=O)Cl)Cl)Cl
Canonical SMILES:
Clc1cccc(c1Cl)S(=O)(=O)Cl
InChI:
InChI=1S/C6H3Cl3O2S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3H
InChIKey:
PQODWTNHDKDHIW-UHFFFAOYSA-N

Cite this record

CBID:9062 http://www.chembase.cn/molecule-9062.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dichlorobenzene-1-sulfonyl chloride
IUPAC Traditional name
2,3-dichlorobenzenesulfonyl chloride
Synonyms
2,3-Dichlorobenzenesulfonyl chloride
2,3-Dichlorobenzenesulfonyl chloride
2,3-dichlorobenzene-1-sulfonyl chloride
2,3-Dichlorobenzenesulphonyl chloride 97%
2,3-二氯苯磺酰氯
CAS Number
82417-45-6
MDL Number
MFCD00051844
Beilstein Number
7703966
PubChem SID
24878740
160972369
PubChem CID
2734222

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.127638  LogD (pH = 7.4) 3.127638 
Log P 3.127638  Molar Refractivity 49.8618 cm3
Polarizability 20.383965 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
57-62°C expand Show data source
60-64 °C(lit.) expand Show data source
61-63°C expand Show data source
Boiling Point
131-133°C/1mm expand Show data source
140-142°C/2mm expand Show data source
Flash Point
48.2 °F expand Show data source
9 °C 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
Flammable Flammable (F) expand Show data source
UN Number
2925 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
4.1 expand Show data source
8 expand Show data source
Packing Group
3 expand Show data source
II expand Show data source
Risk Statements
11-34 expand Show data source
34 expand Show data source
Safety Statements
16-26-36/37/39-45 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H228-H314 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P210-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
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 2925 4.1/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
Cl2C6H3SO2Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 546917 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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