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235426-30-9 molecular structure
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2-bromo-1,4-dimethyl-1H-imidazole

ChemBase ID: 75852
Molecular Formular: C5H7BrN2
Molecular Mass: 175.02648
Monoisotopic Mass: 173.97926023
SMILES and InChIs

SMILES:
n1c(n(cc1C)C)Br
Canonical SMILES:
Cc1cn(c(n1)Br)C
InChI:
InChI=1S/C5H7BrN2/c1-4-3-8(2)5(6)7-4/h3H,1-2H3
InChIKey:
JKVMBWITGAWCIG-UHFFFAOYSA-N

Cite this record

CBID:75852 http://www.chembase.cn/molecule-75852.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1,4-dimethyl-1H-imidazole
IUPAC Traditional name
2-bromo-1,4-dimethylimidazole
Synonyms
2-Bromo-1,4-dimethyl-1H-imidazole
CAS Number
235426-30-9
MDL Number
MFCD06659903
PubChem SID
162040770
PubChem CID
7204877

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7204877 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2369477  LogD (pH = 7.4) 1.2734027 
Log P 1.2738892  Molar Refractivity 36.1258 cm3
Polarizability 13.685566 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
46-50°C expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
Purity
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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