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313-56-4 molecular structure
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2,2,2-trifluoro-1-(2,4,6-trimethylphenyl)ethan-1-one

ChemBase ID: 97319
Molecular Formular: C11H11F3O
Molecular Mass: 216.1996496
Monoisotopic Mass: 216.07619963
SMILES and InChIs

SMILES:
O=C(c1c(cc(cc1C)C)C)C(F)(F)F
Canonical SMILES:
Cc1cc(C)c(c(c1)C)C(=O)C(F)(F)F
InChI:
InChI=1S/C11H11F3O/c1-6-4-7(2)9(8(3)5-6)10(15)11(12,13)14/h4-5H,1-3H3
InChIKey:
VINRTVDNUHIWCB-UHFFFAOYSA-N

Cite this record

CBID:97319 http://www.chembase.cn/molecule-97319.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trifluoro-1-(2,4,6-trimethylphenyl)ethan-1-one
IUPAC Traditional name
2,2,2-trifluoro-1-(2,4,6-trimethylphenyl)ethanone
Synonyms
2,2,2-Trifluoro-2',4',6'-trimethylacetophenone 97%
2,2,2-Trifluoro-2′,4′,6′-trimethylacetophenone
2,2,2-三氟-2',4',6'-三甲基苯乙酮
CAS Number
313-56-4
MDL Number
MFCD00151856
PubChem SID
24866338
162083929
PubChem CID
520521

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 520521 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.203486  LogD (pH = 7.4) 4.203486 
Log P 4.203486  Molar Refractivity 52.5946 cm3
Polarizability 18.650385 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
70-80 °C/20 mmHg(lit.) expand Show data source
78-80°C/20mm expand Show data source
Flash Point
170.6 °F expand Show data source
76°C expand Show data source
77 °C expand Show data source
Density
1.136 expand Show data source
1.136 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.454 expand Show data source
n20/D 1.456(lit.) expand Show data source
Storage Warning
Flammable expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
98% expand Show data source
Linear Formula
(CH3)3C6H2COCF3 expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich
Apollo Scientific Ltd - PC4354 external link
J. Org. Chem., 56, 893 (1991): chiral educt reagent produced with high enantioselectivity on treatment with chiral reducing agents
Sigma Aldrich - 420476 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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