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127377-12-2 molecular structure
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4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl prop-2-enoate

ChemBase ID: 98759
Molecular Formular: C12H9F13O3
Molecular Mass: 448.1773016
Monoisotopic Mass: 448.03441101
SMILES and InChIs

SMILES:
FC(F)(C(F)(F)C(C(F)(C(CC(COC(=O)C=C)O)(F)F)F)(F)F)C(F)(F)F
Canonical SMILES:
C=CC(=O)OCC(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI:
InChI=1S/C12H9F13O3/c1-2-6(27)28-4-5(26)3-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h2,5,26H,1,3-4H2
InChIKey:
GEEMGMOJBUUPBY-UHFFFAOYSA-N

Cite this record

CBID:98759 http://www.chembase.cn/molecule-98759.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl prop-2-enoate
IUPAC Traditional name
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl prop-2-enoate
Synonyms
2-Hydroxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-1-yl prop-2-enoate
1H,1H,2H,3H,3H-Perfluoro(2-hydroxynon-1-yl) acrylate 97%
CAS Number
127377-12-2
MDL Number
MFCD00236106
PubChem SID
162085128
PubChem CID
2776166

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC6086V external link Add to cart Please log in.
Data Source Data ID
PubChem 2776166 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.232143  H Acceptors
H Donor LogD (pH = 5.5) 5.0104527 
LogD (pH = 7.4) 5.0104527  Log P 5.0104527 
Molar Refractivity 61.2649 cm3 Polarizability 23.55446 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Density
1.54 expand Show data source
Refractive Index
1.347 expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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