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2795-50-8 molecular structure
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ethyl 2,2,3,3,4,4,5,5-octafluoropentanoate

ChemBase ID: 96670
Molecular Formular: C7H6F8O2
Molecular Mass: 274.1085656
Monoisotopic Mass: 274.02400519
SMILES and InChIs

SMILES:
O(C(=O)C(C(C(F)(F)C(F)F)(F)F)(F)F)CC
Canonical SMILES:
CCOC(=O)C(C(C(C(F)F)(F)F)(F)F)(F)F
InChI:
InChI=1S/C7H6F8O2/c1-2-17-4(16)6(12,13)7(14,15)5(10,11)3(8)9/h3H,2H2,1H3
InChIKey:
HXWMNJVBQLBDGW-UHFFFAOYSA-N

Cite this record

CBID:96670 http://www.chembase.cn/molecule-96670.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2,2,3,3,4,4,5,5-octafluoropentanoate
IUPAC Traditional name
ethyl 2,2,3,3,4,4,5,5-octafluoropentanoate
Synonyms
Ethyl 2,2,3,3,4,4,5,5-octafluoropentanoate
Ethyl 5H-perfluoropentanoate 97%
CAS Number
2795-50-8
MDL Number
MFCD00153153
PubChem SID
162083319
PubChem CID
2737223

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2737223 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.780851  H Acceptors
H Donor LogD (pH = 5.5) 3.0248525 
LogD (pH = 7.4) 3.0248525  Log P 3.0248525 
Molar Refractivity 36.2859 cm3 Polarizability 14.203426 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
180°C expand Show data source
Density
1.453 expand Show data source
Refractive Index
1.326 expand Show data source
Storage Warning
Flammable expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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