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21221-93-2 molecular structure
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[3,5-bis(trifluoromethyl)phenyl](phenyl)methanone

ChemBase ID: 9530
Molecular Formular: C15H8F6O
Molecular Mass: 318.2138392
Monoisotopic Mass: 318.0479342
SMILES and InChIs

SMILES:
c1ccccc1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Canonical SMILES:
O=C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1
InChI:
InChI=1S/C15H8F6O/c16-14(17,18)11-6-10(7-12(8-11)15(19,20)21)13(22)9-4-2-1-3-5-9/h1-8H
InChIKey:
QETSMUIBVUASOJ-UHFFFAOYSA-N

Cite this record

CBID:9530 http://www.chembase.cn/molecule-9530.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3,5-bis(trifluoromethyl)phenyl](phenyl)methanone
IUPAC Traditional name
[3,5-bis(trifluoromethyl)phenyl](phenyl)methanone
Synonyms
3,5-Bis(trifluoromethyl)benzophenone
3,5-Bis(trifluoromethyl)benzophenone 97%
3,5-Bis(trifluoromethyl)benzophenone
3,5-二(三氟甲基)苯甲酮
CAS Number
21221-93-2
EC Number
244-282-5
MDL Number
MFCD00015510
Beilstein Number
3066566
PubChem SID
160972837
PubChem CID
88830

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 88830 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.188296  LogD (pH = 7.4) 5.188296 
Log P 5.188296  Molar Refractivity 68.5809 cm3
Polarizability 24.395084 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
111-112°C/0.2mm expand Show data source
112°C/0.2mm expand Show data source
Refractive Index
1.496 expand Show data source
1.4960 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
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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