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206559-40-2 molecular structure
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5-bromo-2-chloro-1,3-dimethylbenzene

ChemBase ID: 6817
Molecular Formular: C8H8BrCl
Molecular Mass: 219.50612
Monoisotopic Mass: 217.94978994
SMILES and InChIs

SMILES:
c1(cc(c(c(c1)C)Cl)C)Br
Canonical SMILES:
Brc1cc(C)c(c(c1)C)Cl
InChI:
InChI=1S/C8H8BrCl/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,1-2H3
InChIKey:
PKTXUGAXFJNLQR-UHFFFAOYSA-N

Cite this record

CBID:6817 http://www.chembase.cn/molecule-6817.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-chloro-1,3-dimethylbenzene
IUPAC Traditional name
5-bromo-2-chloro-1,3-dimethylbenzene
Synonyms
5-Bromo-2-chloro-m-xylene
5-Bromo-2-chloro-1,3-xylene
CAS Number
206559-40-2
MDL Number
MFCD03094622
PubChem SID
160970124
PubChem CID
2735555

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735555 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3728857  LogD (pH = 7.4) 4.3728857 
Log P 4.3728857  Molar Refractivity 48.568 cm3
Polarizability 18.535902 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
131°C/1mm expand Show data source
Density
1.48 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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