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110704-43-3 molecular structure
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5-(chloromethyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole

ChemBase ID: 241706
Molecular Formular: C10H9ClN2O2
Molecular Mass: 224.64366
Monoisotopic Mass: 224.03525522
SMILES and InChIs

SMILES:
c1(nc(on1)CCl)c1c(OC)cccc1
Canonical SMILES:
COc1ccccc1c1noc(n1)CCl
InChI:
InChI=1S/C10H9ClN2O2/c1-14-8-5-3-2-4-7(8)10-12-9(6-11)15-13-10/h2-5H,6H2,1H3
InChIKey:
UUSBJMCXWHXFAX-UHFFFAOYSA-N

Cite this record

CBID:241706 http://www.chembase.cn/molecule-241706.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(chloromethyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole
IUPAC Traditional name
5-(chloromethyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole
Synonyms
5-(chloromethyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CAS Number
110704-43-3
MDL Number
MFCD06366745
PubChem SID
164297616
PubChem CID
2577550

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2577550 external link

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 21.936766 Å3 Polar Surface Area 48.15 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
61 - 63°C expand Show data source
Hydrophobicity(logP)
1.636 expand Show data source
Purity
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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