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1682-10-6 molecular structure
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4-fluoro-3-(trifluoromethyl)benzene-1-sulfonyl chloride

ChemBase ID: 24253
Molecular Formular: C7H3ClF4O2S
Molecular Mass: 262.6091328
Monoisotopic Mass: 261.9478409
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(c(c1)C(F)(F)F)F)Cl
Canonical SMILES:
Fc1ccc(cc1C(F)(F)F)S(=O)(=O)Cl
InChI:
InChI=1S/C7H3ClF4O2S/c8-15(13,14)4-1-2-6(9)5(3-4)7(10,11)12/h1-3H
InChIKey:
AYOKQWBPSUHEQU-UHFFFAOYSA-N

Cite this record

CBID:24253 http://www.chembase.cn/molecule-24253.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-fluoro-3-(trifluoromethyl)benzene-1-sulfonyl chloride
IUPAC Traditional name
4-fluoro-3-(trifluoromethyl)benzenesulfonyl chloride
Synonyms
4-Fluoro-3-(trifluoromethyl)benzenesulfonyl chloride
4-fluoro-3-(trifluoromethyl)benzene-1-sulfonyl chloride
4-Fluoro-3-(trifluoromethyl)benzenesulfonyl chloride
4-Fluoro-3-(trifluoromethyl)-benzenesulfonyl chloride
4-Fluoro-3-(trifluoromethyl)benzenesulphonyl chloride
4-氟-3-三氟甲基苯磺酰氯
CAS Number
1682-10-6
EC Number
None
MDL Number
MFCD01091001
PubChem SID
160987560
PubChem CID
2737549

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9400992  LogD (pH = 7.4) 2.9400992 
Log P 2.9400992  Molar Refractivity 46.4423 cm3
Polarizability 17.795916 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)
Boiling Point
92°C/0.8mm expand Show data source
Hydrophobicity(logP)
2.663 expand Show data source
Storage Warning
Corrosive 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
UN3265 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
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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