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120003-15-8 molecular structure
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5-(chloromethyl)-3-(methoxymethyl)-1,2,4-oxadiazole

ChemBase ID: 33494
Molecular Formular: C5H7ClN2O2
Molecular Mass: 162.57428
Monoisotopic Mass: 162.01960515
SMILES and InChIs

SMILES:
n1c(noc1CCl)COC
Canonical SMILES:
COCc1noc(n1)CCl
InChI:
InChI=1S/C5H7ClN2O2/c1-9-3-4-7-5(2-6)10-8-4/h2-3H2,1H3
InChIKey:
VLXVPDOWMACDNZ-UHFFFAOYSA-N

Cite this record

CBID:33494 http://www.chembase.cn/molecule-33494.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(chloromethyl)-3-(methoxymethyl)-1,2,4-oxadiazole
IUPAC Traditional name
5-(chloromethyl)-3-(methoxymethyl)-1,2,4-oxadiazole
Synonyms
5-(Chloromethyl)-3-(methoxymethyl)-1,2,4-oxadiazole
CAS Number
120003-15-8
MDL Number
MFCD08691644
PubChem SID
160996801
PubChem CID
25219243

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25219243 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.8612504  LogD (pH = 7.4) 0.8612504 
Log P 0.8612504  Molar Refractivity 36.9458 cm3
Polarizability 13.680926 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)
Hydrophobicity(logP)
-0.146 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
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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