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2,2,3,3,4,4,5,5,5-nonafluoropentane-1,1-diol
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ChemBase ID:
100109
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Molecular Formular:
C5H3F9O2
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Molecular Mass:
266.0617488
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Monoisotopic Mass:
265.99893332
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SMILES and InChIs
SMILES:
OC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O
Canonical SMILES:
OC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O
InChI:
InChI=1S/C5H3F9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h1,15-16H
InChIKey:
OKBXLDZUHBWJBK-UHFFFAOYSA-N
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Cite this record
CBID:100109 http://www.chembase.cn/molecule-100109.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2,2,3,3,4,4,5,5,5-nonafluoropentane-1,1-diol
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IUPAC Traditional name
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2,2,3,3,4,4,5,5,5-nonafluoropentane-1,1-diol
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Synonyms
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2,2,3,3,4,4,5,5,5-Nonafluoropentane-1,1-diol
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1H-Perfluoropentane-1,1-diol
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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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9.522251
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H Acceptors
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2
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H Donor
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2
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LogD (pH = 5.5)
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2.1741822
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LogD (pH = 7.4)
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2.1709614
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Log P
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2.1742234
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Molar Refractivity
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28.7453 cm3
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Polarizability
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11.532404 Å3
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Polar Surface Area
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40.46 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
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Irritant
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent