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33330-46-0 molecular structure
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1-(2-chloroethanesulfonyl)-4-fluorobenzene

ChemBase ID: 94439
Molecular Formular: C8H8ClFO2S
Molecular Mass: 222.6643232
Monoisotopic Mass: 221.9917564
SMILES and InChIs

SMILES:
Fc1ccc(cc1)S(=O)(=O)CCCl
Canonical SMILES:
ClCCS(=O)(=O)c1ccc(cc1)F
InChI:
InChI=1S/C8H8ClFO2S/c9-5-6-13(11,12)8-3-1-7(10)2-4-8/h1-4H,5-6H2
InChIKey:
VOJIERKKDNYFCX-UHFFFAOYSA-N

Cite this record

CBID:94439 http://www.chembase.cn/molecule-94439.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-chloroethanesulfonyl)-4-fluorobenzene
IUPAC Traditional name
1-(2-chloroethanesulfonyl)-4-fluorobenzene
Synonyms
2-Chloroethyl 4-fluorophenyl sulfone
2-Chloroethyl 4-fluorophenyl sulphone 97%
2-氯乙基 4-氟苯基 砜
CAS Number
33330-46-0
MDL Number
MFCD00203483
PubChem SID
162081093
PubChem CID
2736505

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736505 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.918  H Acceptors
H Donor LogD (pH = 5.5) 1.7729354 
LogD (pH = 7.4) 1.7729354  Log P 1.7729354 
Molar Refractivity 49.1247 cm3 Polarizability 19.773056 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
67-70°C expand Show data source
67-70°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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