Home > Compound List > Compound details
434-45-7 molecular structure
click picture or here to close

2,2,2-trifluoro-1-phenylethan-1-one

ChemBase ID: 8127
Molecular Formular: C8H5F3O
Molecular Mass: 174.1199096
Monoisotopic Mass: 174.02924944
SMILES and InChIs

SMILES:
C(C(=O)c1ccccc1)(F)(F)F
Canonical SMILES:
O=C(C(F)(F)F)c1ccccc1
InChI:
InChI=1S/C8H5F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5H
InChIKey:
KZJRKRQSDZGHEC-UHFFFAOYSA-N

Cite this record

CBID:8127 http://www.chembase.cn/molecule-8127.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trifluoro-1-phenylethan-1-one
IUPAC Traditional name
trifluoroacetophenone
Synonyms
1-Phenyl-2,2,2-trifluoroethan-1-one
2,2,2-Trifluoroacetophenone 99%
Trifluoroacetylbenzene
2,2,2-trifluoro-1-phenylethan-1-one
(Trifluoroacetyl)benzene
2,2,2-Trifluoro-1-phenyl-1-ethanone
2,2,2-Trifluoro-1-phenylethanone
NSC 42752
Trifluoromethyl Phenyl Ketone
ω,ω,ω-Trifluoroacetophenone
2,2,2-Trifluoroacetophenone
α,α,α-Trifluoroacetophenone
Phenyl trifluoromethyl ketone
2,2,2-Trifluoroacetophenone
α,α,α-三氟苯乙酮
三氟苯丙酮
2,2,2-三氟苯乙酮
CAS Number
434-45-7
EC Number
207-103-1
MDL Number
MFCD00000420
Beilstein Number
1866286
PubChem SID
160971434
24889525
24846784
PubChem CID
9905

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.663222  LogD (pH = 7.4) 2.663222 
Log P 2.663222  Molar Refractivity 37.471 cm3
Polarizability 13.466405 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)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Apperance
Clear Colourless Oil expand Show data source
Melting Point
-40°C expand Show data source
Boiling Point
165-166 °C(lit.) expand Show data source
165-166°C expand Show data source
165-166°C expand Show data source
46-48 °C/14 mmHg(lit.) expand Show data source
Flash Point
105.8 °F expand Show data source
41 °C expand Show data source
41°C expand Show data source
42°C(108°F) expand Show data source
Density
1.24 expand Show data source
1.24 g/mL at 25 °C(lit.) expand Show data source
1.240 expand Show data source
Refractive Index
1.4595 expand Show data source
n20/D 1.458 expand Show data source
n20/D 1.458(lit.) expand Show data source
Hydrophobicity(logP)
2.14 expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
Flammable/Lachrymatory/Irritant expand Show data source
LACHRYMATOR, FLAMMABLE expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1224 expand Show data source
UN1224 expand Show data source
MSDS Link
Download expand Show data source
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
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
true expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
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 3 expand Show data source
Purity
≥98.5% (GC) expand Show data source
95% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
puriss. expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CF3COC6H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 107840 external link
Packaging
5, 25, 100 g in glass bottle
Toronto Research Chemicals - T786450 external link
2,2,2-Trifluoroacetophenone is a fluorinated acetophenone with inhibitory activity of acetylcholinesterase. 2,2,2-Trifluoroacetophenone was shown to have neuroprotective activity by inhibiting apoptosis in cerebellar granule neurons.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Brodbeck, U. et al.: Biochim. Biphys. Acta Enzymol., 567, 357 (1979)
  • • Kawase, M. et al.: Biol. Pharmac. Bull., 24, 1335 (1979)
  • • Olefination with methanesulfonyl chloride, promoted by KF in DMF, gives ɑ -(trifluoromethyl)styrene in 92% yield: J. Org. Chem., 59, 2898 (1994).
  • • Trifluoromethyl ketones undergo selective C-F bond cleavage with Mg in the presence of TMSCl, providing a convenient synthesis of 2,2-difluoro enol silanes: Chem. Commun., 1323 (1999).
  • • Reaction with Dimethyl acetylenedicarboxylate, A11437, in the presence of triphenylphosphine, gives a highly-functionalized -butyrolactone: J. Org. Chem., 61, 4516 (1996):
  • • In the presence of potassium monopersulfate (Oxone ), catalyzes the epoxidation of allylic alcohols via the in situ formed dioxirane: Tetrahedron, 56, 989 (1999).
  • • In the presence of KO-t-Bu, acts as a nucleophilic trifluoromethylating agent, converting carbonyl compounds to trifluoromethyl alcohols: Tetrahedron Lett., 44, 1055 (2003).
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle