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376-32-9 molecular structure
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1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-iodoheptane

ChemBase ID: 7695
Molecular Formular: C7H3F12I
Molecular Mass: 441.9840284
Monoisotopic Mass: 441.90878674
SMILES and InChIs

SMILES:
C(C(C(C(C(C(CI)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Canonical SMILES:
ICC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI:
InChI=1S/C7H3F12I/c8-2(9)4(12,13)6(16,17)7(18,19)5(14,15)3(10,11)1-20/h2H,1H2
InChIKey:
SSWJUMWKQPCAEB-UHFFFAOYSA-N

Cite this record

CBID:7695 http://www.chembase.cn/molecule-7695.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-iodoheptane
IUPAC Traditional name
1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-iodoheptane
Synonyms
1H,1H,7H-1-Iodoperfluoroheptane
1H,1H,7H-Perfluoroheptyl iodide 98%
1H,1H,7H-Dodecafluoroheptyl iodide
CAS Number
376-32-9
MDL Number
MFCD00198000
PubChem SID
160971002
PubChem CID
2776142

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776142 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.78678  H Acceptors
H Donor LogD (pH = 5.5) 5.0367284 
LogD (pH = 7.4) 5.0367284  Log P 5.0367284 
Molar Refractivity 47.7093 cm3 Polarizability 19.161667 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
78-79°C/20mm expand Show data source
Density
2.044 expand Show data source
Refractive Index
1.364 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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