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376-03-4 molecular structure
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octacosafluorotridecane

ChemBase ID: 9810
Molecular Formular: C13F28
Molecular Mass: 688.0943896
Monoisotopic Mass: 687.95529016
SMILES and InChIs

SMILES:
C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F
Canonical SMILES:
FC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
InChI:
InChI=1S/C13F28/c14-1(15,2(16,17)4(20,21)6(24,25)8(28,29)10(32,33)12(36,37)38)3(18,19)5(22,23)7(26,27)9(30,31)11(34,35)13(39,40)41
InChIKey:
XJRHWVMSUNRDCA-UHFFFAOYSA-N

Cite this record

CBID:9810 http://www.chembase.cn/molecule-9810.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
octacosafluorotridecane
IUPAC Traditional name
octacosafluorotridecane
Synonyms
Perfluorotridecane 98%
Perfluorotridecane
CAS Number
376-03-4
MDL Number
MFCD00236715
PubChem SID
160973117
PubChem CID
2776382

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776382 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 9.788787  LogD (pH = 7.4) 9.788787 
Log P 9.788787  Molar Refractivity 64.2172 cm3
Polarizability 25.883804 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 12  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
88-91°C expand Show data source
Boiling Point
193-196°C expand Show data source
Storage Warning
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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