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402-55-1 molecular structure
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4-(fluorosulfonyl)benzoyl chloride

ChemBase ID: 149974
Molecular Formular: C7H4ClFO3S
Molecular Mass: 222.6212632
Monoisotopic Mass: 221.95537089
SMILES and InChIs

SMILES:
c1cc(ccc1C(=O)Cl)S(=O)(=O)F
Canonical SMILES:
ClC(=O)c1ccc(cc1)S(=O)(=O)F
InChI:
InChI=1S/C7H4ClFO3S/c8-7(10)5-1-3-6(4-2-5)13(9,11)12/h1-4H
InChIKey:
JMTAYFNTRRLWQG-UHFFFAOYSA-N

Cite this record

CBID:149974 http://www.chembase.cn/molecule-149974.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(fluorosulfonyl)benzoyl chloride
IUPAC Traditional name
4-(fluorosulfonyl)benzoyl chloride
Synonyms
4-(Fluorosulfonyl)benzoyl chloride
4-(氟磺酰)苯酰氯
CAS Number
402-55-1
EC Number
206-949-9
MDL Number
MFCD00007419
PubChem SID
24848279
162244136
PubChem CID
97628

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
136387 external link Add to cart Please log in.
Data Source Data ID
PubChem 97628 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8228722  LogD (pH = 7.4) 1.8228722 
Log P 1.8228722  Molar Refractivity 46.7319 cm3
Polarizability 18.191835 Å3 Polar Surface Area 51.21 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
46-48 °C(lit.) expand Show data source
Boiling Point
96-97 °C/0.7 mmHg(lit.) expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
MSDS Link
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
Risk Statements
22-34-36/37 expand Show data source
Safety Statements
26-27-28-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H314-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Purity
90% expand Show data source
Grade
technical grade expand Show data source
Linear Formula
FSO2C6H4COCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 136387 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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