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51039-53-3 molecular structure
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2-bromo-5-phenyl-1,3,4-oxadiazole

ChemBase ID: 67016
Molecular Formular: C8H5BrN2O
Molecular Mass: 225.0421
Monoisotopic Mass: 223.95852479
SMILES and InChIs

SMILES:
o1c(nnc1c1ccccc1)Br
Canonical SMILES:
Brc1nnc(o1)c1ccccc1
InChI:
InChI=1S/C8H5BrN2O/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-5H
InChIKey:
XMTNHCRGHQLOEX-UHFFFAOYSA-N

Cite this record

CBID:67016 http://www.chembase.cn/molecule-67016.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-5-phenyl-1,3,4-oxadiazole
IUPAC Traditional name
2-bromo-5-phenyl-1,3,4-oxadiazole
Synonyms
2-Bromo-5-phenyl-1,3,4-oxadiazole
CAS Number
51039-53-3
MDL Number
MFCD06660932
PubChem SID
162032752
PubChem CID
16227452

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0435228  LogD (pH = 7.4) 2.0435228 
Log P 2.0435228  Molar Refractivity 59.71 cm3
Polarizability 18.6991 Å3 Polar Surface Area 38.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
104 - 105°C expand Show data source
Hydrophobicity(logP)
1.554 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
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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