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5153-40-2 molecular structure
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1-bromo-2,3,4,5,6-pentamethylbenzene

ChemBase ID: 80767
Molecular Formular: C11H15Br
Molecular Mass: 227.1408
Monoisotopic Mass: 226.03571248
SMILES and InChIs

SMILES:
Brc1c(c(c(c(c1C)C)C)C)C
Canonical SMILES:
Cc1c(C)c(C)c(c(c1C)Br)C
InChI:
InChI=1S/C11H15Br/c1-6-7(2)9(4)11(12)10(5)8(6)3/h1-5H3
InChIKey:
XPDQRULPGCFCLX-UHFFFAOYSA-N

Cite this record

CBID:80767 http://www.chembase.cn/molecule-80767.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-2,3,4,5,6-pentamethylbenzene
IUPAC Traditional name
1-bromo-2,3,4,5,6-pentamethylbenzene
Synonyms
1-bromo-2,3,4,5,6-pentamethylbenzene
Pentamethylbromobenzene
Bromopentamethylbenzene
溴五甲基苯
CAS Number
5153-40-2
EC Number
225-926-4
MDL Number
MFCD00013523
Beilstein Number
1863555
PubChem SID
162067887
PubChem CID
78831

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 78831 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.3091054  LogD (pH = 7.4) 5.3091054 
Log P 5.3091054  Molar Refractivity 58.8868 cm3
Polarizability 21.844198 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
161-162°C expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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