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7569-26-8 molecular structure
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1-chloromethanesulfonyl-4-methylbenzene

ChemBase ID: 137780
Molecular Formular: C8H9ClO2S
Molecular Mass: 204.67386
Monoisotopic Mass: 204.00117821
SMILES and InChIs

SMILES:
Cc1ccc(cc1)S(=O)(=O)CCl
Canonical SMILES:
ClCS(=O)(=O)c1ccc(cc1)C
InChI:
InChI=1S/C8H9ClO2S/c1-7-2-4-8(5-3-7)12(10,11)6-9/h2-5H,6H2,1H3
InChIKey:
ZQPJNJKCPJDTIQ-UHFFFAOYSA-N

Cite this record

CBID:137780 http://www.chembase.cn/molecule-137780.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloromethanesulfonyl-4-methylbenzene
IUPAC Traditional name
1-chloromethanesulfonyl-4-methylbenzene
Synonyms
Chloromethyl p-tolyl sulfone
CAS Number
7569-26-8
MDL Number
MFCD00134281
PubChem SID
162232041
PubChem CID
562845

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
364495 external link Add to cart Please log in.
Data Source Data ID
PubChem 562845 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.00683  H Acceptors
H Donor LogD (pH = 5.5) 2.1003458 
LogD (pH = 7.4) 2.1003458  Log P 2.1003458 
Molar Refractivity 49.1934 cm3 Polarizability 19.933067 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
80-83 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
99% expand Show data source
Linear Formula
CH3C6H4SO2CH2Cl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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