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53857-60-6 molecular structure
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2,4-dibromo-1-methyl-1H-imidazole

ChemBase ID: 75918
Molecular Formular: C4H4Br2N2
Molecular Mass: 239.89596
Monoisotopic Mass: 237.87412214
SMILES and InChIs

SMILES:
n1c(n(cc1Br)C)Br
Canonical SMILES:
Brc1nc(n(c1)C)Br
InChI:
InChI=1S/C4H4Br2N2/c1-8-2-3(5)7-4(8)6/h2H,1H3
InChIKey:
LDZBHYJUCHWPIT-UHFFFAOYSA-N

Cite this record

CBID:75918 http://www.chembase.cn/molecule-75918.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dibromo-1-methyl-1H-imidazole
IUPAC Traditional name
2,4-dibromo-1-methylimidazole
Synonyms
2,4-Dibromo-1-methyl-1H-imidazole
CAS Number
53857-60-6
MDL Number
MFCD06659906
PubChem SID
162040836
PubChem CID
7204880

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1163638  LogD (pH = 7.4) 2.1167881 
Log P 2.1167936  Molar Refractivity 39.9993 cm3
Polarizability 15.19596 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
74-76°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
Purity
95+% 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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