Home > Compound List > Compound details
220227-21-4 molecular structure
click picture or here to close

2,4,5-trifluorobenzene-1-sulfonyl chloride

ChemBase ID: 8183
Molecular Formular: C6H2ClF3O2S
Molecular Mass: 230.5920896
Monoisotopic Mass: 229.94161264
SMILES and InChIs

SMILES:
c1c(c(cc(c1S(=O)(=O)Cl)F)F)F
Canonical SMILES:
Fc1cc(c(cc1F)F)S(=O)(=O)Cl
InChI:
InChI=1S/C6H2ClF3O2S/c7-13(11,12)6-2-4(9)3(8)1-5(6)10/h1-2H
InChIKey:
STCZWXXRRTWRSK-UHFFFAOYSA-N

Cite this record

CBID:8183 http://www.chembase.cn/molecule-8183.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4,5-trifluorobenzene-1-sulfonyl chloride
IUPAC Traditional name
2,4,5-trifluorobenzenesulfonyl chloride
Synonyms
2,4,5-Trifluorobenzenesulphonyl chloride
2,4,5-Trifluorobenzenesulfonyl chloride
2,4,5-trifluorobenzene-1-sulfonyl chloride
2,4,5-Trifluorobenzenesulfonyl chloride
2,4,5-三氟苯磺酰氯
CAS Number
220227-21-4
MDL Number
MFCD00077600
PubChem SID
160971490
PubChem CID
2776979

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.897018  H Acceptors
H Donor LogD (pH = 5.5) 2.3476546 
LogD (pH = 7.4) 2.3476546  Log P 2.3476546 
Molar Refractivity 40.9014 cm3 Polarizability 16.008911 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)
Flash Point
>100°C expand Show data source
>100°C(212°F) expand Show data source
Density
1.657 expand Show data source
Refractive Index
1.503 expand Show data source
1.5030 expand Show data source
Hydrophobicity(logP)
0.529 expand Show data source
Storage Warning
Corrosive/Moisture Sensitive/Store under Argon expand Show data source
IRRITANT, CORROSIVE expand Show data source
Moisture Sensitive 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
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
P280-P305+P351+P338-P309-P310 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
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