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237761-81-8 molecular structure
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1-[3-fluoro-4-(trifluoromethyl)phenyl]ethan-1-one

ChemBase ID: 6702
Molecular Formular: C9H6F4O
Molecular Mass: 206.1369528
Monoisotopic Mass: 206.03547769
SMILES and InChIs

SMILES:
c1c(c(cc(c1)C(=O)C)F)C(F)(F)F
Canonical SMILES:
CC(=O)c1ccc(c(c1)F)C(F)(F)F
InChI:
InChI=1S/C9H6F4O/c1-5(14)6-2-3-7(8(10)4-6)9(11,12)13/h2-4H,1H3
InChIKey:
NXQBONPKAOTSNA-UHFFFAOYSA-N

Cite this record

CBID:6702 http://www.chembase.cn/molecule-6702.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3-fluoro-4-(trifluoromethyl)phenyl]ethan-1-one
IUPAC Traditional name
1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone
Synonyms
3'-Fluoro-4'-(trifluoromethyl)acetophenone
3'-Fluoro-4'-(trifluoromethyl)acetophenone
3'-Fluoro-4'-(trifluoromethyl)acetophenone 98%
3'-氟-4'-(三氟甲基)苯乙酮
CAS Number
237761-81-8
MDL Number
MFCD00236273
PubChem SID
160970009
PubChem CID
2737532

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.821035  H Acceptors
H Donor LogD (pH = 5.5) 2.5514438 
LogD (pH = 7.4) 2.5514438  Log P 2.5514438 
Molar Refractivity 42.6509 cm3 Polarizability 15.144621 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)
Refractive Index
1.449 expand Show data source
1.4510 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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