Home > Compound List > Compound details
1198-98-7 molecular structure
click picture or here to close

5-methyl-3-phenyl-1,2,4-oxadiazole

ChemBase ID: 73443
Molecular Formular: C9H8N2O
Molecular Mass: 160.17262
Monoisotopic Mass: 160.06366289
SMILES and InChIs

SMILES:
n1c(onc1c1ccccc1)C
Canonical SMILES:
Cc1onc(n1)c1ccccc1
InChI:
InChI=1S/C9H8N2O/c1-7-10-9(11-12-7)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey:
VRRLZUXQTZOCKJ-UHFFFAOYSA-N

Cite this record

CBID:73443 http://www.chembase.cn/molecule-73443.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-3-phenyl-1,2,4-oxadiazole
IUPAC Traditional name
5-methyl-3-phenyl-1,2,4-oxadiazole
Synonyms
5-Methyl-3-phenyl-1,2,4-oxadiazole
5-Methyl-3-phenyl-1,2,4-oxadiazole
5-甲基-3-苯基-1,2,4-三噁唑
CAS Number
1198-98-7
MDL Number
MFCD00085133
PubChem SID
162038363
PubChem CID
98806

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 98806 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3569791  LogD (pH = 7.4) 2.3569791 
Log P 2.3569791  Molar Refractivity 56.5259 cm3
Polarizability 17.473063 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
33-36°C expand Show data source
Storage Warning
Irritant expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle