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73217-30-8 molecular structure
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3-(chloromethyl)-5-(4-chlorophenyl)-1,2,4-oxadiazole

ChemBase ID: 254520
Molecular Formular: C9H6Cl2N2O
Molecular Mass: 229.06274
Monoisotopic Mass: 227.98571818
SMILES and InChIs

SMILES:
n1c(onc1CCl)c1ccc(cc1)Cl
Canonical SMILES:
ClCc1noc(n1)c1ccc(cc1)Cl
InChI:
InChI=1S/C9H6Cl2N2O/c10-5-8-12-9(14-13-8)6-1-3-7(11)4-2-6/h1-4H,5H2
InChIKey:
GZDRVMHSHFNDIU-UHFFFAOYSA-N

Cite this record

CBID:254520 http://www.chembase.cn/molecule-254520.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(chloromethyl)-5-(4-chlorophenyl)-1,2,4-oxadiazole
IUPAC Traditional name
3-(chloromethyl)-5-(4-chlorophenyl)-1,2,4-oxadiazole
Synonyms
3-(chloromethyl)-5-(4-chlorophenyl)-1,2,4-oxadiazole
CAS Number
73217-30-8
MDL Number
MFCD01809086
PubChem SID
164310430
PubChem CID
12569952

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-29755 external link Add to cart Please log in.
Data Source Data ID
PubChem 12569952 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 65.9581 cm3
Polarizability 21.315638 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
79 - 81°C expand Show data source
Hydrophobicity(logP)
2.871 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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