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162046-61-9 molecular structure
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2-(trifluoromethoxy)benzoyl chloride

ChemBase ID: 9215
Molecular Formular: C8H4ClF3O2
Molecular Mass: 224.5643696
Monoisotopic Mass: 223.98519171
SMILES and InChIs

SMILES:
c1ccc(c(c1)C(=O)Cl)OC(F)(F)F
Canonical SMILES:
ClC(=O)c1ccccc1OC(F)(F)F
InChI:
InChI=1S/C8H4ClF3O2/c9-7(13)5-3-1-2-4-6(5)14-8(10,11)12/h1-4H
InChIKey:
KSHPWYXAJJCUMJ-UHFFFAOYSA-N

Cite this record

CBID:9215 http://www.chembase.cn/molecule-9215.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(trifluoromethoxy)benzoyl chloride
IUPAC Traditional name
2-(trifluoromethoxy)benzoyl chloride
Synonyms
2-(Trifluoromethoxy)benzoyl chloride 97%
2-(Trifluoromethoxy)benzoyl chloride
2-(Trifluoromethoxy)benzoyl chloride
o-Trifluoromethoxybenzoyl chloride
2-(三氟甲氧基)苯甲酰氯
CAS Number
162046-61-9
EC Number
000-000-0
MDL Number
MFCD00052330
Beilstein Number
7582730
PubChem SID
160972522
PubChem CID
2777241

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.59527  LogD (pH = 7.4) 3.59527 
Log P 3.59527  Molar Refractivity 40.243 cm3
Polarizability 16.254305 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
94-96°C/15mm expand Show data source
94-96°C/15mm expand Show data source
Flash Point
102 °C expand Show data source
102°C expand Show data source
215.6 °F expand Show data source
Density
1.435 expand Show data source
1.435 g/mL at 25 °C expand Show data source
Refractive Index
1.47 expand Show data source
1.4700 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
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
20-23-26-36/37/39-45 expand Show data source
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 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
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)
C8H4ClF3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 724556 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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