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558-66-1 molecular structure
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1-bromo-1,1,2,2,3,3,4,4-octafluorobutane

ChemBase ID: 93079
Molecular Formular: C4HBrF8
Molecular Mass: 280.9419656
Monoisotopic Mass: 279.91338779
SMILES and InChIs

SMILES:
BrC(F)(C(C(C(F)F)(F)F)(F)F)F
Canonical SMILES:
FC(C(C(C(Br)(F)F)(F)F)(F)F)F
InChI:
InChI=1S/C4HBrF8/c5-4(12,13)3(10,11)2(8,9)1(6)7/h1H
InChIKey:
VPZIQULETJOWKK-UHFFFAOYSA-N

Cite this record

CBID:93079 http://www.chembase.cn/molecule-93079.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-1,1,2,2,3,3,4,4-octafluorobutane
IUPAC Traditional name
1-bromo-1,1,2,2,3,3,4,4-octafluorobutane
Synonyms
1-Bromo-1,1,2,2,3,3,4,4-octafluorobutane
CAS Number
558-66-1
MDL Number
MFCD00153707
PubChem SID
162079775
PubChem CID
2736351

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2736351 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.775122  H Acceptors
H Donor LogD (pH = 5.5) 3.3513017 
LogD (pH = 7.4) 3.3513017  Log P 3.3513017 
Molar Refractivity 28.9588 cm3 Polarizability 11.506911 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
66°C expand Show data source
Storage Warning
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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