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21900-54-9 molecular structure
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2-chloro-4-fluorobenzoyl chloride

ChemBase ID: 7467
Molecular Formular: C7H3Cl2FO
Molecular Mass: 193.0025232
Monoisotopic Mass: 191.9544983
SMILES and InChIs

SMILES:
c1cc(cc(c1C(=O)Cl)Cl)F
Canonical SMILES:
Fc1ccc(c(c1)Cl)C(=O)Cl
InChI:
InChI=1S/C7H3Cl2FO/c8-6-3-4(10)1-2-5(6)7(9)11/h1-3H
InChIKey:
POIAZJJVWRVLBO-UHFFFAOYSA-N

Cite this record

CBID:7467 http://www.chembase.cn/molecule-7467.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4-fluorobenzoyl chloride
IUPAC Traditional name
2-chloro-4-fluorobenzoyl chloride
Synonyms
2-Chloro-4-fluorobenzoyl chloride
2-Chloro-4-fluorobenzoyl chloride
2-Chloro-4-fluorobenzoyl chloride 98%
2-氯-4-氟苯甲酰氯
CAS Number
21900-54-9
MDL Number
MFCD00084954
Beilstein Number
2254071
PubChem SID
160970774
PubChem CID
2736546

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.910905  LogD (pH = 7.4) 2.910905 
Log P 2.910905  Molar Refractivity 42.1939 cm3
Polarizability 15.828276 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
82-84°C/15mm expand Show data source
82-84°C/15mm expand Show data source
Flash Point
107 °C expand Show data source
224.6 °F expand Show data source
Density
1.447 g/mL at 25 °C expand Show data source
Refractive Index
1.545 expand Show data source
1.5510 expand Show data source
n20/D 1.551 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
22-34 expand Show data source
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
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-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
Empirical Formula (Hill Notation)
C7H3Cl2FO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 703958 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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