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4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol
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ChemBase ID:
97569
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Molecular Formular:
C7H7F9O2
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Molecular Mass:
294.1149088
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Monoisotopic Mass:
294.03023344
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SMILES and InChIs
SMILES:
FC(C(C(C(CC(CO)O)(F)F)(F)F)(F)F)(F)F
Canonical SMILES:
OCC(CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O
InChI:
InChI=1S/C7H7F9O2/c8-4(9,1-3(18)2-17)5(10,11)6(12,13)7(14,15)16/h3,17-18H,1-2H2
InChIKey:
FAQXMAJQQVDRQM-UHFFFAOYSA-N
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Cite this record
CBID:97569 http://www.chembase.cn/molecule-97569.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol
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IUPAC Traditional name
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4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol
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Synonyms
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4,4,5,5,6,6,7,7,7-Nonafluoroheptane-1,2-diol
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1H,1H,2H,3H,3H-Perfluoroheptane-1,2-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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14.124309
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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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2.1784155
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LogD (pH = 7.4)
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2.1784153
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Log P
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2.1784155
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Molar Refractivity
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38.1297 cm3
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Polarizability
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14.750366 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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6
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Safety Information
Bioassay(PubChem)
Boiling Point
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104-106°C/5mm
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Show
data source
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Storage Warning
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Irritant
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent