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4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl prop-2-enoate
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ChemBase ID:
98759
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Molecular Formular:
C12H9F13O3
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Molecular Mass:
448.1773016
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Monoisotopic Mass:
448.03441101
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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
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Cite this record
CBID:98759 http://www.chembase.cn/molecule-98759.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl prop-2-enoate
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IUPAC Traditional name
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4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl prop-2-enoate
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Synonyms
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2-Hydroxy-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-1-yl prop-2-enoate
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1H,1H,2H,3H,3H-Perfluoro(2-hydroxynon-1-yl) acrylate 97%
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.232143
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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5.0104527
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LogD (pH = 7.4)
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5.0104527
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Log P
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5.0104527
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Molar Refractivity
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61.2649 cm3
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Polarizability
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23.55446 Å3
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Polar Surface Area
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46.53 Å2
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Rotatable Bonds
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11
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Lipinski's Rule of Five
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false
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PATENTS
PATENTS
PubChem Patent
Google Patent