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406-58-6 molecular structure
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1,1,1,3,3-pentafluorobutane

ChemBase ID: 12052
Molecular Formular: C4H5F5
Molecular Mass: 148.074516
Monoisotopic Mass: 148.03114126
SMILES and InChIs

SMILES:
C(CC(C)(F)F)(F)(F)F
Canonical SMILES:
CC(CC(F)(F)F)(F)F
InChI:
InChI=1S/C4H5F5/c1-3(5,6)2-4(7,8)9/h2H2,1H3
InChIKey:
WZLFPVPRZGTCKP-UHFFFAOYSA-N

Cite this record

CBID:12052 http://www.chembase.cn/molecule-12052.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,1,3,3-pentafluorobutane
IUPAC Traditional name
hfc-365mfc
Synonyms
1,1,1,3,3-Pentafluorobutane
1H,1H,1H,3H,3H-Perfluorobutane
1,1,1,3,3-Pentafluorobutane 99%
CAS Number
406-58-6
MDL Number
MFCD03094115
PubChem SID
160975359
PubChem CID
67884

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 67884 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9976751  LogD (pH = 7.4) 1.9976751 
Log P 1.9976751  Molar Refractivity 21.4531 cm3
Polarizability 7.7761593 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
40°C expand Show data source
Flash Point
27°C expand Show data source
Density
1.27 expand Show data source
Storage Warning
GAS, FLAMMABLE expand Show data source
Highly Flammable/Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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