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651-89-8 molecular structure
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1,2,4,5-tetrafluoro-3,6-bis(trifluoromethyl)benzene

ChemBase ID: 32012
Molecular Formular: C8F10
Molecular Mass: 286.069632
Monoisotopic Mass: 285.9840322
SMILES and InChIs

SMILES:
c1(c(c(c(c(c1C(F)(F)F)F)F)C(F)(F)F)F)F
Canonical SMILES:
FC(c1c(F)c(F)c(c(c1F)F)C(F)(F)F)(F)F
InChI:
InChI=1S/C8F10/c9-3-1(7(13,14)15)4(10)6(12)2(5(3)11)8(16,17)18
InChIKey:
WWZNHODBHBVRID-UHFFFAOYSA-N

Cite this record

CBID:32012 http://www.chembase.cn/molecule-32012.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,4,5-tetrafluoro-3,6-bis(trifluoromethyl)benzene
IUPAC Traditional name
1,2,4,5-tetrafluoro-3,6-bis(trifluoromethyl)benzene
Synonyms
1,2,4,5-Tetrafluoro-3,6-(trifluoromethyl)benzene
Perfluoro-p-xylene
Tetrafluoro-1,4-bis(trifluoromethyl)benzene
CAS Number
651-89-8
MDL Number
MFCD00054264
PubChem SID
160995319
PubChem CID
136466

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 136466 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.2997503  LogD (pH = 7.4) 4.2997503 
Log P 4.2997503  Molar Refractivity 38.871 cm3
Polarizability 13.4684 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
121-122°C expand Show data source
Refractive Index
1.3606 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
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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