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145758-05-0 molecular structure
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3,4-difluorobenzene-1-sulfonyl chloride

ChemBase ID: 9055
Molecular Formular: C6H3ClF2O2S
Molecular Mass: 212.6016264
Monoisotopic Mass: 211.95103446
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc(c(cc1)F)F)Cl
Canonical SMILES:
Fc1ccc(cc1F)S(=O)(=O)Cl
InChI:
InChI=1S/C6H3ClF2O2S/c7-12(10,11)4-1-2-5(8)6(9)3-4/h1-3H
InChIKey:
FSGLUBQENACWCC-UHFFFAOYSA-N

Cite this record

CBID:9055 http://www.chembase.cn/molecule-9055.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-difluorobenzene-1-sulfonyl chloride
IUPAC Traditional name
3,4-difluorobenzenesulfonyl chloride
Synonyms
3,4-Difluorobenzenesulphonyl chloride 98%
3,4-Difluorobenzenesulfonyl chloride
3,4-difluorobenzene-1-sulfonyl chloride
3,4-Difluorobenzenesulfonyl chloride
3,4-二氟苯磺酰氯
CAS Number
145758-05-0
MDL Number
MFCD00153120
Beilstein Number
4802506
PubChem SID
160972362
24879503
PubChem CID
2736913

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2049527  LogD (pH = 7.4) 2.2049527 
Log P 2.2049527  Molar Refractivity 40.685 cm3
Polarizability 16.080168 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
105°C/15mm expand Show data source
105°C/15mm expand Show data source
212 °C(lit.) expand Show data source
Density
1.586 expand Show data source
1.586 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5140 expand Show data source
n20/D 1.515(lit.) expand Show data source
Partition Coefficient
2.397 expand Show data source
Storage Warning
Corrosive/Moisture Sensitive/Store under Argon 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
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
95+% expand Show data source
97% expand Show data source
Linear Formula
F2C6H3SO2Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 555916 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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