Home > Compound List > Compound details
53857-59-3 molecular structure
click picture or here to close

2,5-dibromo-1-methyl-1H-imidazole

ChemBase ID: 74754
Molecular Formular: C4H4Br2N2
Molecular Mass: 239.89596
Monoisotopic Mass: 237.87412214
SMILES and InChIs

SMILES:
n1(c(cnc1Br)Br)C
Canonical SMILES:
Brc1ncc(n1C)Br
InChI:
InChI=1S/C4H4Br2N2/c1-8-3(5)2-7-4(8)6/h2H,1H3
InChIKey:
WVCRXJDDBGDCTA-UHFFFAOYSA-N

Cite this record

CBID:74754 http://www.chembase.cn/molecule-74754.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dibromo-1-methyl-1H-imidazole
IUPAC Traditional name
2,5-dibromo-1-methylimidazole
Synonyms
2,5-Dibromo-1-methyl-1H-imidazole 98%
2,5-Dibromo-N-methylimidazole
2,5-Dibromo-1-methyl-1H-imidazole
2,5-DIBROMO-1-METHYL-1H-IMIDAZOLE
CAS Number
53857-59-3
MDL Number
MFCD01632217
PubChem SID
162039672
PubChem CID
2773360

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773360 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6074526  LogD (pH = 7.4) 1.6115743 
Log P 1.6116271  Molar Refractivity 38.9391 cm3
Polarizability 15.186791 Å3 Polar Surface Area 17.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
68-72°C expand Show data source
76-82 °C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-37/38-41 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Purity
96% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C4H4Br2N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 738867 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle