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1263279-50-0 molecular structure
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5-bromo-3-phenyl-1,2,4-oxadiazole

ChemBase ID: 288579
Molecular Formular: C8H5BrN2O
Molecular Mass: 225.0421
Monoisotopic Mass: 223.95852479
SMILES and InChIs

SMILES:
Brc1nc(c2ccccc2)no1
Canonical SMILES:
Brc1onc(n1)c1ccccc1
InChI:
InChI=1S/C8H5BrN2O/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H
InChIKey:
YIZUZAUECBVCII-UHFFFAOYSA-N

Cite this record

CBID:288579 http://www.chembase.cn/molecule-288579.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-3-phenyl-1,2,4-oxadiazole
IUPAC Traditional name
5-bromo-3-phenyl-1,2,4-oxadiazole
Synonyms
5-Bromo-3-phenyl-1,2,4-oxadiazole
BroMo-3-phenyl-1,2,4-oxadiazole
CAS Number
1263279-50-0
PubChem SID
180674110
PubChem CID
46942184

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46942184 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3016005  LogD (pH = 7.4) 3.3016005 
Log P 3.3016005  Molar Refractivity 59.71 cm3
Polarizability 18.69838 Å3 Polar Surface Area 38.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
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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