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116748-66-4 molecular structure
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4-(4-fluorophenyl)benzene-1-sulfonyl chloride

ChemBase ID: 96960
Molecular Formular: C12H8ClFO2S
Molecular Mass: 270.7071232
Monoisotopic Mass: 269.9917564
SMILES and InChIs

SMILES:
Fc1ccc(cc1)c1ccc(cc1)S(=O)(=O)Cl
Canonical SMILES:
Fc1ccc(cc1)c1ccc(cc1)S(=O)(=O)Cl
InChI:
InChI=1S/C12H8ClFO2S/c13-17(15,16)12-7-3-10(4-8-12)9-1-5-11(14)6-2-9/h1-8H
InChIKey:
CIDMHDJTWVMBIF-UHFFFAOYSA-N

Cite this record

CBID:96960 http://www.chembase.cn/molecule-96960.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-fluorophenyl)benzene-1-sulfonyl chloride
IUPAC Traditional name
4-(4-fluorophenyl)benzenesulfonyl chloride
Synonyms
4-(4-Fluorophenyl)benzenesulfonyl chloride
4′-Fluorobiphenyl-4-sulfonyl chloride
4'-fluorobiphenyl-4-sulfonyl chloride
4'-fluoro[1,1'-biphenyl]-4-sulfonyl chloride
4-(Fluorophenyl)benzenesulphonyl chloride
4'-Fluoro-[1,1'-biphenyl]-4-sulphonyl chloride
4'-fluoro-[1,1'-biphenyl]-4-sulfonyl chloride
CAS Number
116748-66-4
MDL Number
MFCD01631921
PubChem SID
162083604
PubChem CID
2794749

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7094762  LogD (pH = 7.4) 3.7094762 
Log P 3.7094762  Molar Refractivity 65.6048 cm3
Polarizability 26.951149 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)
Melting Point
80-85 °C expand Show data source
81-83°C expand Show data source
Partition Coefficient
4.169 expand Show data source
Storage Warning
Corrosive/Store under Argon expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
14-34 expand Show data source
Safety Statements
26-36/37/39-45 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
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C12H8ClFO2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 737372 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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