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91170-93-3 molecular structure
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3-chloro-4-fluorobenzene-1-sulfonyl chloride

ChemBase ID: 7461
Molecular Formular: C6H3Cl2FO2S
Molecular Mass: 229.0562232
Monoisotopic Mass: 227.92148392
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc(c(cc1)F)Cl)Cl
Canonical SMILES:
Fc1ccc(cc1Cl)S(=O)(=O)Cl
InChI:
InChI=1S/C6H3Cl2FO2S/c7-5-3-4(12(8,10)11)1-2-6(5)9/h1-3H
InChIKey:
DXFXNSNBZNELII-UHFFFAOYSA-N

Cite this record

CBID:7461 http://www.chembase.cn/molecule-7461.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-4-fluorobenzene-1-sulfonyl chloride
IUPAC Traditional name
3-chloro-4-fluorobenzenesulfonyl chloride
Synonyms
3-Chloro-4-fluorobenzenesulfonyl chloride
3-Chloro-4-fluorobenzenesulphonyl chloride 98%
3-Chloro-4-fluorobenzenesulfonyl chloride
3-氯-4-氟苯磺酰氯
3-氯-4-氟苯磺酰基氯
CAS Number
91170-93-3
MDL Number
MFCD00041444
PubChem SID
24879973
160970768
PubChem CID
145222

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6662955  LogD (pH = 7.4) 2.6662955 
Log P 2.6662955  Molar Refractivity 45.2734 cm3
Polarizability 18.221003 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
104-105 °C/1 mmHg(lit.) expand Show data source
104-105°C/1mm expand Show data source
104-105°C/1mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
110 °C expand Show data source
110°C expand Show data source
230 °F expand Show data source
Density
1.610 expand Show data source
1.610 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5520 expand Show data source
n20/D 1.552(lit.) expand Show data source
Storage Warning
CORROSIVE expand Show data source
Corrosive/Moisture Sensitive/Store under Argon expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3265 expand Show data source
UN3265 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
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 3265 8/PG 2 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
C6H3ClFSO2Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 561827 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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