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708-64-5 molecular structure
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2,2,2-trifluoro-1-(3-fluorophenyl)ethan-1-one

ChemBase ID: 12131
Molecular Formular: C8H4F4O
Molecular Mass: 192.1103728
Monoisotopic Mass: 192.01982763
SMILES and InChIs

SMILES:
c1cc(cc(c1)C(=O)C(F)(F)F)F
Canonical SMILES:
Fc1cccc(c1)C(=O)C(F)(F)F
InChI:
InChI=1S/C8H4F4O/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4H
InChIKey:
NQSPTMFCJGKOQJ-UHFFFAOYSA-N

Cite this record

CBID:12131 http://www.chembase.cn/molecule-12131.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trifluoro-1-(3-fluorophenyl)ethan-1-one
IUPAC Traditional name
2,2,2-trifluoro-1-(3-fluorophenyl)ethanone
Synonyms
α,α,α,3-Tetrafluoroacetophenone
2,2,2,3′-Tetrafluoroacetophenone
2,2,2,3'-Tetrafluoroacetophenone
1-(3-Fluorophenyl)-2,2,2-trifluoroethan-1-one
2,2,2,3'-Tetrafluoroacetophenone 99%
α,α,α,3-四氟苯乙酮
2,2,2,3′-四氟苯乙酮
CAS Number
708-64-5
EC Number
211-903-6
MDL Number
MFCD00039236
Beilstein Number
1872788
PubChem SID
160975438
24865110
PubChem CID
69723

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 13.393145 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
79 °C/50 mmHg(lit.) expand Show data source
79°C/50mm expand Show data source
Flash Point
17 °C expand Show data source
17°C expand Show data source
62.6 °F expand Show data source
Density
1.372 expand Show data source
1.372 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.448 expand Show data source
1.4503 expand Show data source
n20/D 1.444(lit.) expand Show data source
Storage Warning
Highly Flammable/Irritant 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
1224 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
3 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
true 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
H225-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1224 3/PG 2 expand Show data source
Purity
99% expand Show data source
Linear Formula
FC6H4COCF3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 402702 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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