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208186-76-9 molecular structure
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1,4-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (2Z)-but-2-enedioate

ChemBase ID: 11819
Molecular Formular: C10H4F12O4
Molecular Mass: 416.1171984
Monoisotopic Mass: 415.99179725
SMILES and InChIs

SMILES:
C(=C\C(=O)OC(C(F)(F)F)C(F)(F)F)\C(=O)OC(C(F)(F)F)C(F)(F)F
Canonical SMILES:
O=C(OC(C(F)(F)F)C(F)(F)F)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C10H4F12O4/c11-7(12,13)5(8(14,15)16)25-3(23)1-2-4(24)26-6(9(17,18)19)10(20,21)22/h1-2,5-6H/b2-1-
InChIKey:
KOFHHTAACWXRFQ-UPHRSURJSA-N

Cite this record

CBID:11819 http://www.chembase.cn/molecule-11819.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (2Z)-but-2-enedioate
IUPAC Traditional name
1,4-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (2Z)-but-2-enedioate
Synonyms
Bis(hexafluoroisopropyl)maleate
CAS Number
208186-76-9
MDL Number
MFCD00078409
PubChem SID
160975126
PubChem CID
5364837

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
008807 external link Add to cart Please log in.
Data Source Data ID
PubChem 5364837 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.716276  H Acceptors
H Donor LogD (pH = 5.5) 4.6574597 
LogD (pH = 7.4) 4.6574597  Log P 4.6574597 
Molar Refractivity 55.286 cm3 Polarizability 20.520672 Å3
Polar Surface Area 52.6 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
118-120°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
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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