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400-41-9 molecular structure
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(2Z)-2-bromo-1,1,1,4,4,4-hexafluorobut-2-ene

ChemBase ID: 11848
Molecular Formular: C4HBrF6
Molecular Mass: 242.9451592
Monoisotopic Mass: 241.91658135
SMILES and InChIs

SMILES:
C(/C(=C/C(F)(F)F)/Br)(F)(F)F
Canonical SMILES:
Br/C(=C\C(F)(F)F)/C(F)(F)F
InChI:
InChI=1S/C4HBrF6/c5-2(4(9,10)11)1-3(6,7)8/h1H/b2-1-
InChIKey:
KSWYRKGFPCBMHX-UPHRSURJSA-N

Cite this record

CBID:11848 http://www.chembase.cn/molecule-11848.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-2-bromo-1,1,1,4,4,4-hexafluorobut-2-ene
2-bromo-1,1,1,4,4,4-hexafluorobut-2-ene
IUPAC Traditional name
(2Z)-2-bromo-1,1,1,4,4,4-hexafluorobut-2-ene
2-bromo-1,1,1,4,4,4-hexafluorobut-2-ene
Synonyms
2-Bromo-1,1,1,4,4,4-hexafluoro-2-butene
2-Bromo-1,1,1,4,4,4-hexafluorobut-2-ene
CAS Number
400-41-9
MDL Number
MFCD03095421
PubChem SID
160975155
PubChem CID
5366001

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5366001 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.010404  LogD (pH = 7.4) 3.010404 
Log P 3.010404  Molar Refractivity 30.722 cm3
Polarizability 10.934128 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
55°C expand Show data source
Storage Warning
IRRITANT, TOXIC expand Show data source
Toxic expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
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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