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937013-66-6 molecular structure
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2-(3-bromophenyl)-1H-imidazole

ChemBase ID: 275209
Molecular Formular: C9H7BrN2
Molecular Mass: 223.06928
Monoisotopic Mass: 221.97926023
SMILES and InChIs

SMILES:
c1(ncc[nH]1)c1cc(Br)ccc1
Canonical SMILES:
Brc1cccc(c1)c1ncc[nH]1
InChI:
InChI=1S/C9H7BrN2/c10-8-3-1-2-7(6-8)9-11-4-5-12-9/h1-6H,(H,11,12)
InChIKey:
NVNCBJALMQWYAO-UHFFFAOYSA-N

Cite this record

CBID:275209 http://www.chembase.cn/molecule-275209.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-bromophenyl)-1H-imidazole
IUPAC Traditional name
2-(3-bromophenyl)-1H-imidazole
Synonyms
2-(3-bromophenyl)-1H-imidazole
2-(3-BROMO-PHENYL)-1H-IMIDAZOLE
CAS Number
937013-66-6
MDL Number
MFCD08668744
PubChem SID
164331119
PubChem CID
52983884

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52983884 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) 2.619444  Log P 2.6482987 
Molar Refractivity 61.7372 cm3 Polarizability 20.128557 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 12.63677 
H Acceptors H Donor
LogD (pH = 5.5) 1.9810975 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
129 - 131°C expand Show data source
Hydrophobicity(logP)
2.953 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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