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647-44-9 molecular structure
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2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanal

ChemBase ID: 8230
Molecular Formular: C7H2F12O
Molecular Mass: 330.0710184
Monoisotopic Mass: 329.99140332
SMILES and InChIs

SMILES:
C(C(C(C(C(C(C=O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Canonical SMILES:
O=CC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI:
InChI=1S/C7H2F12O/c8-2(9)4(12,13)6(16,17)7(18,19)5(14,15)3(10,11)1-20/h1-2H
InChIKey:
NRHPPSVQCZAEGQ-UHFFFAOYSA-N

Cite this record

CBID:8230 http://www.chembase.cn/molecule-8230.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanal
IUPAC Traditional name
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanal
Synonyms
7H-Perfluoro-1-heptanal
7H-Perfluoroheptane-1-carboxaldehyde 97%
7H-Dodecafluoroheptanal
CAS Number
647-44-9
MDL Number
MFCD00155769
PubChem SID
160971537
PubChem CID
542848

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 542848 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.786774  H Acceptors
H Donor LogD (pH = 5.5) 3.7648199 
LogD (pH = 7.4) 3.7648199  Log P 3.7648199 
Molar Refractivity 35.1788 cm3 Polarizability 13.954733 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
125°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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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