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23432-93-1 molecular structure
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3-chloro-5-phenyl-1,2,4-oxadiazole

ChemBase ID: 59226
Molecular Formular: C8H5ClN2O
Molecular Mass: 180.5911
Monoisotopic Mass: 180.00904047
SMILES and InChIs

SMILES:
o1c(nc(n1)Cl)c1ccccc1
Canonical SMILES:
Clc1noc(n1)c1ccccc1
InChI:
InChI=1S/C8H5ClN2O/c9-8-10-7(12-11-8)6-4-2-1-3-5-6/h1-5H
InChIKey:
KQNDRQCJJPCDJO-UHFFFAOYSA-N

Cite this record

CBID:59226 http://www.chembase.cn/molecule-59226.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-5-phenyl-1,2,4-oxadiazole
IUPAC Traditional name
3-chloro-5-phenyl-1,2,4-oxadiazole
Synonyms
3-Chloro-5-phenyl-1,2,4-oxadiazole
CAS Number
23432-93-1
MDL Number
MFCD17078858
PubChem SID
162063989
PubChem CID
14289419

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14289419 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.584592  LogD (pH = 7.4) 2.584592 
Log P 2.584592  Molar Refractivity 57.2743 cm3
Polarizability 17.756037 Å3 Polar Surface Area 38.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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