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374-77-6 molecular structure
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1,1,2,2,3,4,4,5,5,6-decafluoro-3,6-bis(trifluoromethyl)cyclohexane

ChemBase ID: 97305
Molecular Formular: C8F16
Molecular Mass: 400.0600512
Monoisotopic Mass: 399.97445152
SMILES and InChIs

SMILES:
FC1(F)C(F)(C(F)(C(F)(F)F)C(C(C1(F)C(F)(F)F)(F)F)(F)F)F
Canonical SMILES:
FC(C1(F)C(F)(F)C(F)(F)C(C(C1(F)F)(F)F)(F)C(F)(F)F)(F)F
InChI:
InChI=1S/C8F16/c9-1(7(19,20)21)3(11,12)5(15,16)2(10,8(22,23)24)6(17,18)4(1,13)14
InChIKey:
LYMIGLGNHPPIQP-UHFFFAOYSA-N

Cite this record

CBID:97305 http://www.chembase.cn/molecule-97305.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,2,2,3,4,4,5,5,6-decafluoro-3,6-bis(trifluoromethyl)cyclohexane
IUPAC Traditional name
1,1,2,2,3,4,4,5,5,6-decafluoro-3,6-bis(trifluoromethyl)cyclohexane
Synonyms
Perfluoro(1,4-dimethylcyclohexane) 99%
CAS Number
374-77-6
MDL Number
MFCD00045478
PubChem SID
162083915
PubChem CID
221051

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 221051 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.0818143  LogD (pH = 7.4) 5.0818143 
Log P 5.0818143  Molar Refractivity 37.8922 cm3
Polarizability 15.349876 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
101°C expand Show data source
Flash Point
none°C expand Show data source
Density
1.85 expand Show data source
Refractive Index
1.2897 expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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