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244022-64-8 molecular structure
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2-(4,4,5,5,6,6,6-heptafluorohexyl)propanedioic acid

ChemBase ID: 7546
Molecular Formular: C9H9F7O4
Molecular Mass: 314.1541824
Monoisotopic Mass: 314.03890631
SMILES and InChIs

SMILES:
C(CCC(C(C(F)(F)F)(F)F)(F)F)C(C(=O)O)C(=O)O
Canonical SMILES:
OC(=O)C(C(=O)O)CCCC(C(C(F)(F)F)(F)F)(F)F
InChI:
InChI=1S/C9H9F7O4/c10-7(11,8(12,13)9(14,15)16)3-1-2-4(5(17)18)6(19)20/h4H,1-3H2,(H,17,18)(H,19,20)
InChIKey:
CGCPPBXAEGMASM-UHFFFAOYSA-N

Cite this record

CBID:7546 http://www.chembase.cn/molecule-7546.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4,4,5,5,6,6,6-heptafluorohexyl)propanedioic acid
IUPAC Traditional name
2-(4,4,5,5,6,6,6-heptafluorohexyl)propanedioic acid
Synonyms
2-(4,4,5,5,6,6,6-Heptafluorohexyl)malonic acid
CAS Number
244022-64-8
MDL Number
MFCD01862051
PubChem SID
160970853
PubChem CID
2774917

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2774917 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.2148278  H Acceptors
H Donor LogD (pH = 5.5) -1.0072193 
LogD (pH = 7.4) -3.216006  Log P 2.9266787 
Molar Refractivity 47.8982 cm3 Polarizability 18.211351 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
114-115°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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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