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216144-68-2 molecular structure
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3-fluoro-4-(trifluoromethyl)benzoyl chloride

ChemBase ID: 7422
Molecular Formular: C8H3ClF4O
Molecular Mass: 226.5554328
Monoisotopic Mass: 225.98085528
SMILES and InChIs

SMILES:
c1c(c(cc(c1)C(=O)Cl)F)C(F)(F)F
Canonical SMILES:
ClC(=O)c1ccc(c(c1)F)C(F)(F)F
InChI:
InChI=1S/C8H3ClF4O/c9-7(14)4-1-2-5(6(10)3-4)8(11,12)13/h1-3H
InChIKey:
DPDAEMNQJYDHRQ-UHFFFAOYSA-N

Cite this record

CBID:7422 http://www.chembase.cn/molecule-7422.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-fluoro-4-(trifluoromethyl)benzoyl chloride
IUPAC Traditional name
3-fluoro-4-(trifluoromethyl)benzoyl chloride
Synonyms
alpha,alpha,alpha,4-Tetrafluoro-p-toluoyl chloride
3-Fluoro-4-(trifluoromethyl)benzoylchloride
4-(Chlorocarbonyl)-2-fluorobenzotrifluoride
4-(Chlorocarbonyl)-alpha,alpha,alpha,2-tetrafluorotoluene
3-Fluoro-4-(trifluoromethyl)benzoyl chloride 97%
3-Fluoro-4-(trifluoromethyl)benzoyl chloride
3-Fluoro-4-(trifluoromethyl)benzoyl chloride
3-氟-4-(三氟甲基)苯甲酰氯
CAS Number
216144-68-2
EC Number
000-000-0
MDL Number
MFCD00236284
PubChem SID
160970729
24869062
PubChem CID
2734709

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1847088  LogD (pH = 7.4) 3.1847088 
Log P 3.1847088  Molar Refractivity 43.3628 cm3
Polarizability 15.386393 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
151-153°C expand Show data source
151-153°C expand Show data source
152 °C(lit.) expand Show data source
Flash Point
188.6 °F expand Show data source
81°C expand Show data source
81°C(177°F) expand Show data source
87 °C expand Show data source
Density
1.486 expand Show data source
1.486 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4656 expand Show data source
n20/D 1.465(lit.) expand Show data source
Storage Warning
Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon expand Show data source
Moisture Sensitive expand Show data source
MOISTURE SENSITIVE, CORROSIVE 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
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-H227 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
P280-P305+P351+P338-P309-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
95% expand Show data source
97% expand Show data source
Linear Formula
FC6H3(CF3)COCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 455377 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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