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21084-22-0 molecular structure
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[3-(trifluoromethyl)phenyl][4-(trifluoromethyl)phenyl]methanone

ChemBase ID: 9813
Molecular Formular: C15H8F6O
Molecular Mass: 318.2138392
Monoisotopic Mass: 318.0479342
SMILES and InChIs

SMILES:
O=C(c1ccc(cc1)C(F)(F)F)c1cccc(c1)C(F)(F)F
Canonical SMILES:
O=C(c1cccc(c1)C(F)(F)F)c1ccc(cc1)C(F)(F)F
InChI:
InChI=1S/C15H8F6O/c16-14(17,18)11-6-4-9(5-7-11)13(22)10-2-1-3-12(8-10)15(19,20)21/h1-8H
InChIKey:
HWBXNAPXNCBCQO-UHFFFAOYSA-N

Cite this record

CBID:9813 http://www.chembase.cn/molecule-9813.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(trifluoromethyl)phenyl][4-(trifluoromethyl)phenyl]methanone
IUPAC Traditional name
[3-(trifluoromethyl)phenyl][4-(trifluoromethyl)phenyl]methanone
Synonyms
3,4'-Bis(trifluoromethyl)benzophenone
[3-(Trifluoromethyl)phenyl][4-(trifluoromethyl)phenyl]methanone
3,4'-Bis(trifluoromethyl)benzophenone 98%
CAS Number
21084-22-0
MDL Number
MFCD00013561
PubChem SID
160973120
PubChem CID
736046

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 736046 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 24.394962 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)
Melting Point
96-97°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
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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