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16265-11-5 molecular structure
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4-bromo-2-methyl-1H-imidazole

ChemBase ID: 64113
Molecular Formular: C4H5BrN2
Molecular Mass: 160.9999
Monoisotopic Mass: 159.96361017
SMILES and InChIs

SMILES:
n1c(c[nH]c1C)Br
Canonical SMILES:
Brc1c[nH]c(n1)C
InChI:
InChI=1S/C4H5BrN2/c1-3-6-2-4(5)7-3/h2H,1H3,(H,6,7)
InChIKey:
APLZLUYWLINBOZ-UHFFFAOYSA-N

Cite this record

CBID:64113 http://www.chembase.cn/molecule-64113.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2-methyl-1H-imidazole
IUPAC Traditional name
4-bromo-2-methyl-1H-imidazole
Synonyms
4-Bromo-2-methyl-1H-imidazole 98%
4-Bromo-2-methyl-1H-imidazole
4-bromo-2-methylimidazole
CAS Number
16265-11-5
MDL Number
MFCD03411959
PubChem SID
162029852
PubChem CID
2773267

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.479659  H Acceptors
H Donor LogD (pH = 5.5) 0.68034554 
LogD (pH = 7.4) 0.9472707  Log P 0.9521152 
Molar Refractivity 31.9185 cm3 Polarizability 11.927381 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
158-160°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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