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24812-13-3 molecular structure
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1-bromo-3,5-dichloro-2,4,6-trifluorobenzene

ChemBase ID: 10586
Molecular Formular: C6BrCl2F3
Molecular Mass: 279.8694096
Monoisotopic Mass: 277.85125202
SMILES and InChIs

SMILES:
c1(c(c(c(c(c1F)Br)F)Cl)F)Cl
Canonical SMILES:
Fc1c(Cl)c(F)c(c(c1Cl)F)Br
InChI:
InChI=1S/C6BrCl2F3/c7-1-4(10)2(8)6(12)3(9)5(1)11
InChIKey:
CZFXDIJFSGMXRV-UHFFFAOYSA-N

Cite this record

CBID:10586 http://www.chembase.cn/molecule-10586.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-3,5-dichloro-2,4,6-trifluorobenzene
IUPAC Traditional name
1-bromo-3,5-dichloro-2,4,6-trifluorobenzene
Synonyms
1-Bromo-3,5-dichloro-2,4,6-trifluorobenzene
2,4,6-Trifluoro-1-bromo-3,5-dichlorobenzene
CAS Number
24812-13-3
MDL Number
MFCD03424469
PubChem SID
160973893
PubChem CID
2782465

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2782465 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3781934  LogD (pH = 7.4) 4.3781934 
Log P 4.3781934  Molar Refractivity 43.9396 cm3
Polarizability 16.985332 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)
Melting Point
58-59.5°C expand Show data source
58-60°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
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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