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25676-75-9 molecular structure
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4-bromo-1-methyl-1H-imidazole

ChemBase ID: 61831
Molecular Formular: C4H5BrN2
Molecular Mass: 160.9999
Monoisotopic Mass: 159.96361017
SMILES and InChIs

SMILES:
c1nc(cn1C)Br
Canonical SMILES:
Cn1cc(nc1)Br
InChI:
InChI=1S/C4H5BrN2/c1-7-2-4(5)6-3-7/h2-3H,1H3
InChIKey:
IOTSLMMLLXTNNH-UHFFFAOYSA-N

Cite this record

CBID:61831 http://www.chembase.cn/molecule-61831.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-1-methyl-1H-imidazole
IUPAC Traditional name
4-bromo-1-methylimidazole
Synonyms
4-Bromo-1-methyl-1H-imidazole
4-Bromo-1-methyl-1H-imidazole
4-溴-1-甲基-1H-咪唑
CAS Number
25676-75-9
MDL Number
MFCD01320501
PubChem SID
162027570
PubChem CID
1277653

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.98994213  LogD (pH = 7.4) 1.0518655 
Log P 1.0527265  Molar Refractivity 32.3745 cm3
Polarizability 11.92432 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)
Boiling Point
91-93°C/0.1mm expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
110°C expand Show data source
Density
1.614 expand Show data source
1.614 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.545 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C4H5BrN2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 711292 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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