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501653-22-1 molecular structure
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5-(chloromethyl)-3-(furan-2-yl)-1,2,4-oxadiazole

ChemBase ID: 121996
Molecular Formular: C7H5ClN2O2
Molecular Mass: 184.5798
Monoisotopic Mass: 184.00395509
SMILES and InChIs

SMILES:
c1(nc(on1)CCl)c1occc1
Canonical SMILES:
ClCc1onc(n1)c1ccco1
InChI:
InChI=1S/C7H5ClN2O2/c8-4-6-9-7(10-12-6)5-2-1-3-11-5/h1-3H,4H2
InChIKey:
OJQHUMFLEARHQO-UHFFFAOYSA-N

Cite this record

CBID:121996 http://www.chembase.cn/molecule-121996.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(chloromethyl)-3-(furan-2-yl)-1,2,4-oxadiazole
IUPAC Traditional name
5-(chloromethyl)-3-(furan-2-yl)-1,2,4-oxadiazole
Synonyms
5-(chloromethyl)-3-(furan-2-yl)-1,2,4-oxadiazole
5-(chloromethyl)-3-(2-furyl)-1,2,4-oxadiazole
CAS Number
501653-22-1
MDL Number
MFCD07636853
PubChem SID
162216349
PubChem CID
307971

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 307971 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9897559  LogD (pH = 7.4) 1.9897559 
Log P 1.9897559  Molar Refractivity 53.67 cm3
Polarizability 16.382343 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
82 - 84°C expand Show data source
Hydrophobicity(logP)
1.54 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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