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16013-07-3 molecular structure
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3-(4-bromophenyl)-1,2,4-oxadiazole

ChemBase ID: 90229
Molecular Formular: C8H5BrN2O
Molecular Mass: 225.0421
Monoisotopic Mass: 223.95852479
SMILES and InChIs

SMILES:
n1c(c2ccc(cc2)Br)nco1
Canonical SMILES:
Brc1ccc(cc1)c1nocn1
InChI:
InChI=1S/C8H5BrN2O/c9-7-3-1-6(2-4-7)8-10-5-12-11-8/h1-5H
InChIKey:
OOQNOWMRFJKXTC-UHFFFAOYSA-N

Cite this record

CBID:90229 http://www.chembase.cn/molecule-90229.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-bromophenyl)-1,2,4-oxadiazole
IUPAC Traditional name
3-(4-bromophenyl)-1,2,4-oxadiazole
Synonyms
3-(4-bromophenyl)-1,2,4-oxadiazole
3-(4-Bromophenyl)-1,2,4-oxadiazole 96%
CAS Number
16013-07-3
MDL Number
MFCD09027281
PubChem SID
162077066
PubChem CID
25307214

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25307214 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8908587  LogD (pH = 7.4) 2.8908587 
Log P 2.8908587  Molar Refractivity 59.708 cm3
Polarizability 18.566986 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)
Hydrophobicity(logP)
2.459 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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