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655-32-3 molecular structure
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2,2,2-trifluoro-1-(4-fluorophenyl)ethan-1-one

ChemBase ID: 7726
Molecular Formular: C8H4F4O
Molecular Mass: 192.1103728
Monoisotopic Mass: 192.01982763
SMILES and InChIs

SMILES:
c1cc(ccc1F)C(=O)C(F)(F)F
Canonical SMILES:
Fc1ccc(cc1)C(=O)C(F)(F)F
InChI:
InChI=1S/C8H4F4O/c9-6-3-1-5(2-4-6)7(13)8(10,11)12/h1-4H
InChIKey:
LUKLMXJAEKXROG-UHFFFAOYSA-N

Cite this record

CBID:7726 http://www.chembase.cn/molecule-7726.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trifluoro-1-(4-fluorophenyl)ethan-1-one
IUPAC Traditional name
2,2,2-trifluoro-1-(4-fluorophenyl)ethanone
Synonyms
1-(4-Fluorophenyl)-2,2,2-trifluoroethan-1-one
2,2,2,4'-Tetrafluoroacetophenone 99%
α,α,α,4-Tetrafluoroacetophenone
2,2,2,4′-Tetrafluoroacetophenone
2,2,2,4'-Tetrafluoroacetophenone
4′-氟-2,2,2-三氟苯乙酮
2,2,2,4′-四氟苯乙酮
CAS Number
655-32-3
EC Number
211-509-4
MDL Number
MFCD00042393
Beilstein Number
1872824
PubChem SID
24865090
24888863
160971033
PubChem CID
69564

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.805924  LogD (pH = 7.4) 2.805924 
Log P 2.805924  Molar Refractivity 37.6874 cm3
Polarizability 13.392521 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)
Melting Point
24-27 °C(lit.) expand Show data source
24-27°C expand Show data source
Boiling Point
66-67 °C/34 mmHg(lit.) expand Show data source
66-67°C/34mm expand Show data source
Flash Point
32 °C expand Show data source
32°C expand Show data source
89.6 °F expand Show data source
Density
1.37 g/mL at 25 °C(lit.) expand Show data source
1.370 expand Show data source
Refractive Index
1.448 expand Show data source
1.4480 expand Show data source
n20/D 1.448(lit.) expand Show data source
Storage Warning
IRRITANT, FLAMMABLE expand Show data source
Irritant/Flammable expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1325 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
4.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-36/37/38 expand Show data source
Safety Statements
16-26-36 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H228-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, 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
Eyeshields, 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 1325 4.1/PG 2 expand Show data source
Purity
≥98.0% (GC) expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Linear Formula
FC6H4COCF3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 402478 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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