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103008-51-1 molecular structure
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2-(trifluoromethoxy)benzene-1-sulfonyl chloride

ChemBase ID: 9203
Molecular Formular: C7H4ClF3O3S
Molecular Mass: 260.6180696
Monoisotopic Mass: 259.95217733
SMILES and InChIs

SMILES:
c1ccc(c(c1)S(=O)(=O)Cl)OC(F)(F)F
Canonical SMILES:
FC(Oc1ccccc1S(=O)(=O)Cl)(F)F
InChI:
InChI=1S/C7H4ClF3O3S/c8-15(12,13)6-4-2-1-3-5(6)14-7(9,10)11/h1-4H
InChIKey:
JLTBWYIUMFEOTN-UHFFFAOYSA-N

Cite this record

CBID:9203 http://www.chembase.cn/molecule-9203.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(trifluoromethoxy)benzene-1-sulfonyl chloride
IUPAC Traditional name
2-(trifluoromethoxy)benzenesulfonyl chloride
Synonyms
2-(Trifluoromethoxy)benzenesulphonyl chloride 97%
2-(Trifluoromethoxy)benzenesulfonyl chloride
2-(trifluoromethoxy)benzene-1-sulfonyl chloride
2-(Trifluoromethoxy)benzenesulfonyl chloride
2-(三氟甲氧基)苯磺酰氯
CAS Number
103008-51-1
EC Number
000-000-0
MDL Number
MFCD00052316
Beilstein Number
8482182
PubChem SID
160972510
24881022
PubChem CID
2777215

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3506603  LogD (pH = 7.4) 3.3506603 
Log P 3.3506603  Molar Refractivity 43.3225 cm3
Polarizability 18.661833 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
27-31 °C(lit.) expand Show data source
29-32°C expand Show data source
29-32°C expand Show data source
Boiling Point
75-77 °C/1 mmHg(lit.) expand Show data source
75-77°C/11mm expand Show data source
75-77°C/1mm expand Show data source
75-77°C/11mm expand Show data source
Refractive Index
1.4825 expand Show data source
Hydrophobicity(logP)
1.198 expand Show data source
Storage Warning
CORROSIVE expand Show data source
Corrosive expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
UN3096 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
20-23-26-36/37/39-45 expand Show data source
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 Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
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
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Linear Formula
CF3OC6H4SO2Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 579947 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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