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30428-47-8 molecular structure
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1,4-dibromo-2-chloro-1,1,2-trifluorooctane

ChemBase ID: 97544
Molecular Formular: C8H12Br2ClF3
Molecular Mass: 360.4370896
Monoisotopic Mass: 357.89463672
SMILES and InChIs

SMILES:
FC(C(CC(CCCC)Br)(F)Cl)(F)Br
Canonical SMILES:
CCCCC(CC(C(Br)(F)F)(Cl)F)Br
InChI:
InChI=1S/C8H12Br2ClF3/c1-2-3-4-6(9)5-7(11,12)8(10,13)14/h6H,2-5H2,1H3
InChIKey:
VHDQJFOCARQXPL-UHFFFAOYSA-N

Cite this record

CBID:97544 http://www.chembase.cn/molecule-97544.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-dibromo-2-chloro-1,1,2-trifluorooctane
IUPAC Traditional name
1,4-dibromo-2-chloro-1,1,2-trifluorooctane
Synonyms
2-Chloro-1,4-dibromo-1,1,2-trifluorooctane
CAS Number
30428-47-8
MDL Number
MFCD00155734
PubChem SID
162084151
PubChem CID
2782503

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 2782503 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.5662737  LogD (pH = 7.4) 5.5662737 
Log P 5.5662737  Molar Refractivity 59.5723 cm3
Polarizability 22.936735 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
58°C/0.3mm 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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