Home > Compound List > Compound details
88-49-3 molecular structure
click picture or here to close

4-chloro-2,5-dimethylbenzene-1-sulfonyl chloride

ChemBase ID: 18591
Molecular Formular: C8H8Cl2O2S
Molecular Mass: 239.11892
Monoisotopic Mass: 237.96220586
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc(c(cc1C)Cl)C)Cl
Canonical SMILES:
Cc1cc(c(cc1Cl)C)S(=O)(=O)Cl
InChI:
InChI=1S/C8H8Cl2O2S/c1-5-4-8(13(10,11)12)6(2)3-7(5)9/h3-4H,1-2H3
InChIKey:
JBYZPUBAISWVDI-UHFFFAOYSA-N

Cite this record

CBID:18591 http://www.chembase.cn/molecule-18591.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2,5-dimethylbenzene-1-sulfonyl chloride
IUPAC Traditional name
4-chloro-2,5-dimethylbenzenesulfonyl chloride
Synonyms
4-Chloro-2,5-dimethylbenzenesulfonyl chloride
4-Chloro-2,5-dimethylbenzenesulfonyl chloride
4-氯-2,5-二甲基苯磺酰基氯
CAS Number
88-49-3
EC Number
201-835-5
MDL Number
MFCD00044017
Beilstein Number
2838165
PubChem SID
160981898
PubChem CID
66618

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 66618 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5504363  LogD (pH = 7.4) 3.5504363 
Log P 3.5504363  Molar Refractivity 55.1394 cm3
Polarizability 21.856548 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
48-50°C expand Show data source
48-50°C expand Show data source
Storage Warning
CORROSIVE, WATER REACTIVE expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3096 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
8 expand Show data source
Packing Group
II expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
20-26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
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
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle