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755-40-8 molecular structure
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3,3,4,4,5,5,5-heptafluoropentan-1-ol

ChemBase ID: 98376
Molecular Formular: C5H5F7O
Molecular Mass: 214.0814224
Monoisotopic Mass: 214.02286232
SMILES and InChIs

SMILES:
OCCC(F)(F)C(F)(F)C(F)(F)F
Canonical SMILES:
OCCC(C(C(F)(F)F)(F)F)(F)F
InChI:
InChI=1S/C5H5F7O/c6-3(7,1-2-13)4(8,9)5(10,11)12/h13H,1-2H2
InChIKey:
ROTSWXZIBBJEPH-UHFFFAOYSA-N

Cite this record

CBID:98376 http://www.chembase.cn/molecule-98376.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-1-ol
IUPAC Traditional name
3,3,4,4,5,5,5-heptafluoropentan-1-ol
Synonyms
1,1,1,2,2,3,3-Heptafluoro-5-hydroxypentane
3,3,4,4,5,5,5-Heptafluoropentan-1-ol
CAS Number
755-40-8
MDL Number
MFCD04039292
PubChem SID
162084814
PubChem CID
2782534

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2782534 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.763675  H Acceptors
H Donor LogD (pH = 5.5) 2.1081078 
LogD (pH = 7.4) 2.1081078  Log P 2.1081078 
Molar Refractivity 27.4992 cm3 Polarizability 10.447007 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
116-117°C/630mm expand Show data source
Density
1.506 expand Show data source
Refractive Index
1.3151 expand Show data source
Storage Warning
Flammable/Harmful/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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