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141524-74-5 molecular structure
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4-bromo-1-methyl-1H-imidazole-5-carbaldehyde

ChemBase ID: 143257
Molecular Formular: C5H5BrN2O
Molecular Mass: 189.01
Monoisotopic Mass: 187.95852479
SMILES and InChIs

SMILES:
Cn1cnc(c1C=O)Br
Canonical SMILES:
Cn1cnc(c1C=O)Br
InChI:
InChI=1S/C5H5BrN2O/c1-8-3-7-5(6)4(8)2-9/h2-3H,1H3
InChIKey:
MBLIXONXVCDFMO-UHFFFAOYSA-N

Cite this record

CBID:143257 http://www.chembase.cn/molecule-143257.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-1-methyl-1H-imidazole-5-carbaldehyde
IUPAC Traditional name
5-bromo-3-methylimidazole-4-carbaldehyde
Synonyms
4-Bromo-5-formyl-1-methyl-1H-imidazole
4-Bromo-1-methyl-1H-imidazole-5-carboxaldehyde
4-BROMO-1-METHYL-1H-IMIDAZOLE-5-CARBOXALDEHYDE
4-溴-5-甲酰基-1-甲基-1H-咪唑
4-溴-1-甲基-1H-咪唑-5-甲醛
CAS Number
141524-74-5
MDL Number
MFCD01632216
PubChem SID
162237478
PubChem CID
2773266

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773266 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6827675  LogD (pH = 7.4) 0.68519884 
Log P 0.68522996  Molar Refractivity 38.836 cm3
Polarizability 13.910459 Å3 Polar Surface Area 34.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
87-92 °C 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 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C5H5BrN2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 711284 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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