Home > Compound List > Compound details
50737-29-6 molecular structure
click picture or here to close

5-(chloromethyl)-3-(4-methylphenyl)-1,2,4-oxadiazole

ChemBase ID: 33491
Molecular Formular: C10H9ClN2O
Molecular Mass: 208.64426
Monoisotopic Mass: 208.0403406
SMILES and InChIs

SMILES:
n1c(noc1CCl)c1ccc(cc1)C
Canonical SMILES:
ClCc1onc(n1)c1ccc(cc1)C
InChI:
InChI=1S/C10H9ClN2O/c1-7-2-4-8(5-3-7)10-12-9(6-11)14-13-10/h2-5H,6H2,1H3
InChIKey:
DMBGFZDUDJUQLX-UHFFFAOYSA-N

Cite this record

CBID:33491 http://www.chembase.cn/molecule-33491.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(chloromethyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
IUPAC Traditional name
5-(chloromethyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
Synonyms
5-(Chloromethyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
5-Chloromethyl-3-p-tolyl-[1,2,4]oxadiazole
CAS Number
50737-29-6
MDL Number
MFCD06093407
PubChem SID
160996798
PubChem CID
3739037

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4339666  LogD (pH = 7.4) 3.4339666 
Log P 3.4339666  Molar Refractivity 66.3203 cm3
Polarizability 21.147411 Å3 Polar Surface Area 38.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.653 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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle