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51802-77-8 molecular structure
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3-benzyl-5-(chloromethyl)-1,2,4-oxadiazole

ChemBase ID: 257415
Molecular Formular: C10H9ClN2O
Molecular Mass: 208.64426
Monoisotopic Mass: 208.0403406
SMILES and InChIs

SMILES:
n1c(noc1CCl)Cc1ccccc1
Canonical SMILES:
ClCc1onc(n1)Cc1ccccc1
InChI:
InChI=1S/C10H9ClN2O/c11-7-10-12-9(13-14-10)6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey:
RUERNNLQCZMFKW-UHFFFAOYSA-N

Cite this record

CBID:257415 http://www.chembase.cn/molecule-257415.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-benzyl-5-(chloromethyl)-1,2,4-oxadiazole
IUPAC Traditional name
3-benzyl-5-(chloromethyl)-1,2,4-oxadiazole
Synonyms
3-benzyl-5-(chloromethyl)-1,2,4-oxadiazole
3-Benzyl-5-chloromethyl-1,2,4-oxadiazole
CAS Number
51802-77-8
MDL Number
MFCD08273449
PubChem SID
164313325
PubChem CID
8027132

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 8027132 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 38.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 2.8969376 
LogD (pH = 7.4) 2.8969376  Log P 2.8969376 
Molar Refractivity 55.2143 cm3 Polarizability 20.482937 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.739 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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