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151831-48-0 molecular structure
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1-bromo-3,3,4,4-tetrafluorohexane

ChemBase ID: 98527
Molecular Formular: C6H9BrF4
Molecular Mass: 237.0332728
Monoisotopic Mass: 235.98237517
SMILES and InChIs

SMILES:
BrCCC(C(CC)(F)F)(F)F
Canonical SMILES:
BrCCC(C(CC)(F)F)(F)F
InChI:
InChI=1S/C6H9BrF4/c1-2-5(8,9)6(10,11)3-4-7/h2-4H2,1H3
InChIKey:
AATMTMCNADRZED-UHFFFAOYSA-N

Cite this record

CBID:98527 http://www.chembase.cn/molecule-98527.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-3,3,4,4-tetrafluorohexane
IUPAC Traditional name
1-bromo-3,3,4,4-tetrafluorohexane
Synonyms
1-Bromo-3,3,4,4-tetrafluorohexane
CAS Number
151831-48-0
PubChem SID
162084943
PubChem CID
45933679

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 45933679 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3437276  LogD (pH = 7.4) 3.3437276 
Log P 3.3437276  Molar Refractivity 37.4666 cm3
Polarizability 14.299086 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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