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7079-48-3 molecular structure
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4-fluoro-2-methylbenzene-1-sulfonyl chloride

ChemBase ID: 18860
Molecular Formular: C7H6ClFO2S
Molecular Mass: 208.6377432
Monoisotopic Mass: 207.97610633
SMILES and InChIs

SMILES:
S(=O)(=O)(c1c(cc(cc1)F)C)Cl
Canonical SMILES:
Fc1ccc(c(c1)C)S(=O)(=O)Cl
InChI:
InChI=1S/C7H6ClFO2S/c1-5-4-6(9)2-3-7(5)12(8,10)11/h2-4H,1H3
InChIKey:
XLPGWKNCWMFHOD-UHFFFAOYSA-N

Cite this record

CBID:18860 http://www.chembase.cn/molecule-18860.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-fluoro-2-methylbenzene-1-sulfonyl chloride
IUPAC Traditional name
4-fluoro-2-methylbenzenesulfonyl chloride
Synonyms
4-Fluoro-2-methylbenzenesulfonyl chloride
4-Fluoro-2-methylbenzenesulphonyl chloride
4-Fluoro-o-toluenesulfonyl chloride
4-Fluoro-2-methylbenzenesulfonyl chloride
4-氟-2-甲基苯磺酰氯
CAS Number
7079-48-3
EC Number
000-000-0
MDL Number
MFCD03094390
Beilstein Number
6720115
PubChem SID
160982167
24879754
PubChem CID
2778602

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5756721  LogD (pH = 7.4) 2.5756721 
Log P 2.5756721  Molar Refractivity 45.5098 cm3
Polarizability 17.947495 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
245-246 °C(lit.) expand Show data source
245-246°C expand Show data source
245-246°C expand Show data source
Flash Point
>110°C expand Show data source
>110°C(230°F) expand Show data source
110 °C expand Show data source
230 °F expand Show data source
Density
1.433 expand Show data source
1.433 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.537 expand Show data source
1.5370 expand Show data source
n20/D 1.5370 expand Show data source
Hydrophobicity(logP)
0.812 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
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
23-26-36/37/39-45 expand Show data source
26-27-36/37/39 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
FC6H3(CH3)SO2Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 558567 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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