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381-88-4 molecular structure
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1,1,1-trifluorobutan-2-one

ChemBase ID: 8108
Molecular Formular: C4H5F3O
Molecular Mass: 126.0771096
Monoisotopic Mass: 126.02924944
SMILES and InChIs

SMILES:
C(C(=O)CC)(F)(F)F
Canonical SMILES:
CCC(=O)C(F)(F)F
InChI:
InChI=1S/C4H5F3O/c1-2-3(8)4(5,6)7/h2H2,1H3
InChIKey:
QBVHMPFSDVNFAY-UHFFFAOYSA-N

Cite this record

CBID:8108 http://www.chembase.cn/molecule-8108.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,1-trifluorobutan-2-one
IUPAC Traditional name
1,1,1-trifluorobutan-2-one
Synonyms
1,1,1-Trifluorobutan-2-one 95%
1,1,1-Trifluoro-2-butanone
Ethyl 1,1,1-trifluoromethyl ketone
1,1,1-Trifluoromethyl ethyl ketone
1,1,1-Trifluoro-2-butanone
1,1,1-三氟-2-丁酮
CAS Number
381-88-4
EC Number
000-000-0
MDL Number
MFCD00190641
Beilstein Number
1702220
PubChem SID
24878618
160971415
PubChem CID
238288

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.863283  H Acceptors
H Donor LogD (pH = 5.5) 1.9391443 
LogD (pH = 7.4) 1.9391441  Log P 1.9391443 
Molar Refractivity 21.8319 cm3 Polarizability 7.9077773 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
44-45°C expand Show data source
44-45°C expand Show data source
50-51 °C(lit.) expand Show data source
Flash Point
1.4 °F expand Show data source
-17 °C expand Show data source
-17°C(1°F) expand Show data source
Density
0.929 expand Show data source
0.929 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.307 expand Show data source
1.3070 expand Show data source
n20/D 1.322(lit.) expand Show data source
Storage Warning
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
1224 expand Show data source
UN1224 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
II expand Show data source
Risk Statements
11 expand Show data source
11-36/37/38 expand Show data source
Safety Statements
9-16-26-29-33-37 expand Show data source
9-16-29-33 expand Show data source
TSCA Listed
false expand Show data source
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 expand Show data source
H225-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210 expand Show data source
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US) expand Show data source
RID/ADR
UN 1224 3/PG 2 expand Show data source
Purity
95% expand Show data source
96% expand Show data source
97% expand Show data source
Linear Formula
CF3COC2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 542628 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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