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125070-38-4 molecular structure
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4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol

ChemBase ID: 97569
Molecular Formular: C7H7F9O2
Molecular Mass: 294.1149088
Monoisotopic Mass: 294.03023344
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

Cite this record

CBID:97569 http://www.chembase.cn/molecule-97569.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol
IUPAC Traditional name
4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol
Synonyms
4,4,5,5,6,6,7,7,7-Nonafluoroheptane-1,2-diol
1H,1H,2H,3H,3H-Perfluoroheptane-1,2-diol
CAS Number
125070-38-4
MDL Number
MFCD03424478
PubChem SID
162084169
PubChem CID
2782554

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2782554 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.124309  H Acceptors
H Donor LogD (pH = 5.5) 2.1784155 
LogD (pH = 7.4) 2.1784153  Log P 2.1784155 
Molar Refractivity 38.1297 cm3 Polarizability 14.750366 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
104-106°C/5mm expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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