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6291-02-7 molecular structure
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4-chloro-3-methylbenzene-1-sulfonyl chloride

ChemBase ID: 60610
Molecular Formular: C7H6Cl2O2S
Molecular Mass: 225.09234
Monoisotopic Mass: 223.94655579
SMILES and InChIs

SMILES:
c1(ccc(cc1C)S(=O)(=O)Cl)Cl
Canonical SMILES:
Clc1ccc(cc1C)S(=O)(=O)Cl
InChI:
InChI=1S/C7H6Cl2O2S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,1H3
InChIKey:
WEPYREBDJIVOHD-UHFFFAOYSA-N

Cite this record

CBID:60610 http://www.chembase.cn/molecule-60610.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-3-methylbenzene-1-sulfonyl chloride
IUPAC Traditional name
4-chloro-3-methylbenzenesulfonyl chloride
Synonyms
4-Chloro-3-methylbenzenesulfonyl chloride
CAS Number
6291-02-7
MDL Number
MFCD04117295
PubChem SID
162026351
PubChem CID
221001

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 221001 external link

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 20.107359 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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