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375-14-4 molecular structure
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3,3,4,4,5,5,5-heptafluoropentan-2-ol

ChemBase ID: 6557
Molecular Formular: C5H5F7O
Molecular Mass: 214.0814224
Monoisotopic Mass: 214.02286232
SMILES and InChIs

SMILES:
C(C)(C(C(C(F)(F)F)(F)F)(F)F)O
Canonical SMILES:
CC(C(C(C(F)(F)F)(F)F)(F)F)O
InChI:
InChI=1S/C5H5F7O/c1-2(13)3(6,7)4(8,9)5(10,11)12/h2,13H,1H3
InChIKey:
RBPHBIMHZSTIDT-UHFFFAOYSA-N

Cite this record

CBID:6557 http://www.chembase.cn/molecule-6557.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,3,4,4,5,5,5-heptafluoropentan-2-ol
IUPAC Traditional name
3,3,4,4,5,5,5-heptafluoropentan-2-ol
Synonyms
3,3,4,4,5,5,5-Heptafluoro-2-pentanol
3,3,4,4,5,5,5-Heptafluoropentan-2-ol
3,3,4,4,5,5,5-Heptafluoropentan-2-ol 97%
3,3,4,4,5,5,5-七氟戊-2-醇
CAS Number
375-14-4
EC Number
206-784-2
MDL Number
MFCD00039619
Beilstein Number
1705854
PubChem SID
160969864
PubChem CID
78992

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 78992 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.610533  H Acceptors
H Donor LogD (pH = 5.5) 2.2543795 
LogD (pH = 7.4) 2.254377  Log P 2.2543795 
Molar Refractivity 27.4662 cm3 Polarizability 10.447408 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
101-102°C expand Show data source
101-102°C expand Show data source
Density
1.483 expand Show data source
Refractive Index
1.3120 expand Show data source
1.314 expand Show data source
Storage Warning
FLAMMABLE expand Show data source
Flammable expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
96% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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