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68318-95-6 molecular structure
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2-bromo-3,3,4,4,4-pentafluorobut-1-ene

ChemBase ID: 11852
Molecular Formular: C4H2BrF5
Molecular Mass: 224.954696
Monoisotopic Mass: 223.92600316
SMILES and InChIs

SMILES:
C(=C)(C(C(F)(F)F)(F)F)Br
Canonical SMILES:
BrC(=C)C(C(F)(F)F)(F)F
InChI:
InChI=1S/C4H2BrF5/c1-2(5)3(6,7)4(8,9)10/h1H2
InChIKey:
AAYAPGNGKQASNS-UHFFFAOYSA-N

Cite this record

CBID:11852 http://www.chembase.cn/molecule-11852.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-3,3,4,4,4-pentafluorobut-1-ene
IUPAC Traditional name
2-bromo-3,3,4,4,4-pentafluorobut-1-ene
Synonyms
2-Bromo-3,3,4,4,4-pentafluoro-1-butene
2-Bromo-3,3,4,4,4-pentafluorobut-1-ene 98%
CAS Number
68318-95-6
MDL Number
MFCD03094107
PubChem SID
160975159
PubChem CID
2773404

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773404 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9599848  LogD (pH = 7.4) 2.9599848 
Log P 2.9599848  Molar Refractivity 28.784 cm3
Polarizability 10.794263 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
56-58°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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