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81654-02-6 molecular structure
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2,4-dibromo-5-(trifluoromethyl)-1H-imidazole

ChemBase ID: 100840
Molecular Formular: C4HBr2F3N2
Molecular Mass: 293.8673496
Monoisotopic Mass: 291.8458567
SMILES and InChIs

SMILES:
n1c(Br)[nH]c(c1Br)C(F)(F)F
Canonical SMILES:
Brc1nc([nH]c1C(F)(F)F)Br
InChI:
InChI=1S/C4HBr2F3N2/c5-2-1(4(7,8)9)10-3(6)11-2/h(H,10,11)
InChIKey:
JOTAIPGEZUZEEJ-UHFFFAOYSA-N

Cite this record

CBID:100840 http://www.chembase.cn/molecule-100840.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dibromo-5-(trifluoromethyl)-1H-imidazole
IUPAC Traditional name
2,4-dibromo-5-(trifluoromethyl)-1H-imidazole
Synonyms
2,4-Dibromo-5-(trifluoromethyl)-1H-imidazole
CAS Number
81654-02-6
MDL Number
MFCD08458161
PubChem SID
162087426
PubChem CID
10589847

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10589847 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.6195087  H Acceptors
H Donor LogD (pH = 5.5) 2.6631699 
LogD (pH = 7.4) 2.0842047  Log P 2.690967 
Molar Refractivity 40.9538 cm3 Polarizability 15.390635 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
162-164°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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