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220227-74-4 molecular structure
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1-(3,4,5-trifluorophenyl)propan-1-one

ChemBase ID: 7739
Molecular Formular: C9H7F3O
Molecular Mass: 188.1464896
Monoisotopic Mass: 188.0448995
SMILES and InChIs

SMILES:
c1(c(c(cc(c1)C(=O)CC)F)F)F
Canonical SMILES:
CCC(=O)c1cc(F)c(c(c1)F)F
InChI:
InChI=1S/C9H7F3O/c1-2-8(13)5-3-6(10)9(12)7(11)4-5/h3-4H,2H2,1H3
InChIKey:
VKEOHMCVBFCMSU-UHFFFAOYSA-N

Cite this record

CBID:7739 http://www.chembase.cn/molecule-7739.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3,4,5-trifluorophenyl)propan-1-one
IUPAC Traditional name
1-(3,4,5-trifluorophenyl)propan-1-one
Synonyms
1-(3,4,5-Trifluorophenyl)propan-1-one
3',4',5'-Trifluoropropiophenone 97%
3',4',5'-Trifluoropropiophenone
3′,4′,5′-Trifluoropropiophenone
3′,4′,5′-三氟苯丙酮
CAS Number
220227-74-4
220227-74-7
MDL Number
MFCD00083530
PubChem SID
24883117
160971046
PubChem CID
2777979

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2777979 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.310276  H Acceptors
H Donor LogD (pH = 5.5) 2.659535 
LogD (pH = 7.4) 2.659535  Log P 2.659535 
Molar Refractivity 41.7369 cm3 Polarizability 15.158032 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
206-208 °C(lit.) expand Show data source
Flash Point
183.2 °F expand Show data source
84 °C expand Show data source
Density
1.273 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.4710(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2810 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25 expand Show data source
Safety Statements
45 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P301 + P310 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 2810 6.1/PG 3 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C9H7F3O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 641405 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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