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450415-78-8 molecular structure
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4-(2-bromophenyl)-1H-imidazole

ChemBase ID: 56092
Molecular Formular: C9H7BrN2
Molecular Mass: 223.06928
Monoisotopic Mass: 221.97926023
SMILES and InChIs

SMILES:
c1(nc[nH]c1)c1c(Br)cccc1
Canonical SMILES:
Brc1ccccc1c1c[nH]cn1
InChI:
InChI=1S/C9H7BrN2/c10-8-4-2-1-3-7(8)9-5-11-6-12-9/h1-6H,(H,11,12)
InChIKey:
FELOTSCACKQLHT-UHFFFAOYSA-N

Cite this record

CBID:56092 http://www.chembase.cn/molecule-56092.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-bromophenyl)-1H-imidazole
IUPAC Traditional name
4-(2-bromophenyl)-1H-imidazole
Synonyms
4-(2-Bromophenyl)-1H-imidazole
CAS Number
450415-78-8
MDL Number
MFCD08688830
MFCD08236774
PubChem SID
162060855
PubChem CID
11816925

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11816925 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.411327  H Acceptors
H Donor LogD (pH = 5.5) 2.2052336 
LogD (pH = 7.4) 2.6446762  Log P 2.656604 
Molar Refractivity 51.3998 cm3 Polarizability 20.781487 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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