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42413-03-6 molecular structure
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3-chloro-4-methylbenzene-1-sulfonyl chloride

ChemBase ID: 10351
Molecular Formular: C7H6Cl2O2S
Molecular Mass: 225.09234
Monoisotopic Mass: 223.94655579
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc(c(cc1)C)Cl)Cl
Canonical SMILES:
Cc1ccc(cc1Cl)S(=O)(=O)Cl
InChI:
InChI=1S/C7H6Cl2O2S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,1H3
InChIKey:
GNYVVCRRZRVBDD-UHFFFAOYSA-N

Cite this record

CBID:10351 http://www.chembase.cn/molecule-10351.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-4-methylbenzene-1-sulfonyl chloride
IUPAC Traditional name
3-chloro-4-methylbenzenesulfonyl chloride
Synonyms
3-Chloro-4-methylbenzenesulfonyl chloride
3-Chloro-p-toluenesulfonyl chloride
3-chloro-4-methylbenzene-1-sulfonyl chloride
3-Chloro-4-methylbenzenesulfonyl chloride
3-Chloro-4-methylbenzenesulphonyl chloride 98%
3-氯-4-甲基苯磺酰氯
CAS Number
42413-03-6
EC Number
412-890-1
MDL Number
MFCD00203987
Beilstein Number
2364094
PubChem SID
24879385
160973658
PubChem CID
259744

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.037015  LogD (pH = 7.4) 3.037015 
Log P 3.037015  Molar Refractivity 50.0982 cm3
Polarizability 20.102983 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
34-38 °C(lit.) expand Show data source
34-38°C expand Show data source
Boiling Point
155-156°C/19mm expand Show data source
94-96°C/0.05mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
Hydrophobicity(logP)
1.382 expand Show data source
Storage Warning
Corrosive/Irritant 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
2 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
34-43-52/53 expand Show data source
Safety Statements
23-26-36/37/39-45 expand Show data source
23-26-36/37/39-45-61 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314-H317-H412 expand Show data source
H314-H318-H317-H402-H412 expand Show data source
GHS Precautionary statements
P260-P280-P273-P305+P351+P338-P309-P310 expand Show data source
P273-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
95+% expand Show data source
97% expand Show data source
99% expand Show data source
Linear Formula
ClC6H3(CH3)SO2Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 554243 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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