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50737-32-1 molecular structure
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5-(chloromethyl)-3-(2-chlorophenyl)-1,2,4-oxadiazole

ChemBase ID: 249644
Molecular Formular: C9H6Cl2N2O
Molecular Mass: 229.06274
Monoisotopic Mass: 227.98571818
SMILES and InChIs

SMILES:
c1(nc(on1)CCl)c1c(Cl)cccc1
Canonical SMILES:
ClCc1onc(n1)c1ccccc1Cl
InChI:
InChI=1S/C9H6Cl2N2O/c10-5-8-12-9(13-14-8)6-3-1-2-4-7(6)11/h1-4H,5H2
InChIKey:
PUZWQESMXKKSGC-UHFFFAOYSA-N

Cite this record

CBID:249644 http://www.chembase.cn/molecule-249644.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(chloromethyl)-3-(2-chlorophenyl)-1,2,4-oxadiazole
IUPAC Traditional name
5-(chloromethyl)-3-(2-chlorophenyl)-1,2,4-oxadiazole
Synonyms
5-(chloromethyl)-3-(2-chlorophenyl)-1,2,4-oxadiazole
CAS Number
50737-32-1
MDL Number
MFCD06357949
PubChem SID
164305554
PubChem CID
2512944

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2512944 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.498348  LogD (pH = 7.4) 3.498348 
Log P 3.498348  Molar Refractivity 66.0839 cm3
Polarizability 21.3289 Å3 Polar Surface Area 38.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
37 - 39°C expand Show data source
Hydrophobicity(logP)
2.621 expand Show data source
Purity
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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