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57238-76-3 molecular structure
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5-(chloromethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole

ChemBase ID: 53955
Molecular Formular: C10H9ClN2O2
Molecular Mass: 224.64366
Monoisotopic Mass: 224.03525522
SMILES and InChIs

SMILES:
c1(c2noc(n2)CCl)ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)c1noc(n1)CCl
InChI:
InChI=1S/C10H9ClN2O2/c1-14-8-4-2-7(3-5-8)10-12-9(6-11)15-13-10/h2-5H,6H2,1H3
InChIKey:
DNEALSFRYSYSDL-UHFFFAOYSA-N

Cite this record

CBID:53955 http://www.chembase.cn/molecule-53955.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(chloromethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
IUPAC Traditional name
5-(chloromethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
Synonyms
5-Chloromethyl-3-(4-methoxyphenyl)-[1,2,4] oxadiazole
5-(chloromethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CAS Number
57238-76-3
MDL Number
MFCD00831581
PubChem SID
162058718
PubChem CID
736967

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7380757  LogD (pH = 7.4) 2.7380757 
Log P 2.7380757  Molar Refractivity 67.7423 cm3
Polarizability 21.929432 Å3 Polar Surface Area 48.15 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
42 - 44°C expand Show data source
Partition Coefficient
2.454 expand Show data source
Hydrophobicity(logP)
2.196 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
90% expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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