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261763-03-5 molecular structure
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3-chloro-2-fluoro-5-(trifluoromethyl)benzoyl chloride

ChemBase ID: 7137
Molecular Formular: C8H2Cl2F4O
Molecular Mass: 261.0004928
Monoisotopic Mass: 259.94188292
SMILES and InChIs

SMILES:
c1(cc(c(c(c1)C(=O)Cl)F)Cl)C(F)(F)F
Canonical SMILES:
ClC(=O)c1cc(cc(c1F)Cl)C(F)(F)F
InChI:
InChI=1S/C8H2Cl2F4O/c9-5-2-3(8(12,13)14)1-4(6(5)11)7(10)15/h1-2H
InChIKey:
WWXKIEVIKMYSCL-UHFFFAOYSA-N

Cite this record

CBID:7137 http://www.chembase.cn/molecule-7137.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-2-fluoro-5-(trifluoromethyl)benzoyl chloride
IUPAC Traditional name
3-chloro-2-fluoro-5-(trifluoromethyl)benzoyl chloride
Synonyms
3-Chloro-2-fluoro-5-(trifluoromethyl)-benzoyl chloride
3-Chloro-5-(chlorocarbonyl)-4-fluorobenzotrifluoride
3-Chloro-2-fluoro-5-(trifluoromethyl)benzoyl chloride
3-Chloro-2-fluoro-5-(trifluoromethyl)benzoyl chloride
3-氯-2-氟-5-(三氟甲基)苯甲酰氯
CAS Number
261763-03-5
MDL Number
MFCD01631511
PubChem SID
160970444
PubChem CID
2773782

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773782 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7887535  LogD (pH = 7.4) 3.7887535 
Log P 3.7887535  Molar Refractivity 48.1676 cm3
Polarizability 17.431623 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
230°C expand Show data source
Refractive Index
1.4870 expand Show data source
1.488 expand Show data source
Storage Warning
CORROSIVE expand Show data source
Corrosive/Moisture Sensitive/Store under Argon expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3265 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
8 expand Show data source
Packing Group
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 Hazard statements
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
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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