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MFCD10695999 molecular structure
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3-(chloromethyl)-5-(furan-3-yl)-1,2,4-oxadiazole

ChemBase ID: 270711
Molecular Formular: C7H5ClN2O2
Molecular Mass: 184.5798
Monoisotopic Mass: 184.00395509
SMILES and InChIs

SMILES:
n1c(c2cocc2)onc1CCl
Canonical SMILES:
ClCc1noc(n1)c1cocc1
InChI:
InChI=1S/C7H5ClN2O2/c8-3-6-9-7(12-10-6)5-1-2-11-4-5/h1-2,4H,3H2
InChIKey:
XIMAUSTTXYGYOZ-UHFFFAOYSA-N

Cite this record

CBID:270711 http://www.chembase.cn/molecule-270711.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(chloromethyl)-5-(furan-3-yl)-1,2,4-oxadiazole
IUPAC Traditional name
3-(chloromethyl)-5-(furan-3-yl)-1,2,4-oxadiazole
Synonyms
3-(chloromethyl)-5-(furan-3-yl)-1,2,4-oxadiazole
MDL Number
MFCD10695999
PubChem SID
164326621
PubChem CID
43120196

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69772 external link Add to cart Please log in.
Data Source Data ID
PubChem 43120196 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1141284  LogD (pH = 7.4) 2.1141284 
Log P 2.1141284  Molar Refractivity 53.6667 cm3
Polarizability 16.377556 Å3 Polar Surface Area 52.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
77 - 79°C expand Show data source
Hydrophobicity(logP)
1.33 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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