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944901-64-8 molecular structure
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3-tert-butyl-5-(chloromethyl)-1,2,4-oxadiazole

ChemBase ID: 42798
Molecular Formular: C7H11ClN2O
Molecular Mass: 174.62804
Monoisotopic Mass: 174.05599066
SMILES and InChIs

SMILES:
n1c(noc1CCl)C(C)(C)C
Canonical SMILES:
ClCc1onc(n1)C(C)(C)C
InChI:
InChI=1S/C7H11ClN2O/c1-7(2,3)6-9-5(4-8)11-10-6/h4H2,1-3H3
InChIKey:
FLQGSJGVOCVQJM-UHFFFAOYSA-N

Cite this record

CBID:42798 http://www.chembase.cn/molecule-42798.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-tert-butyl-5-(chloromethyl)-1,2,4-oxadiazole
IUPAC Traditional name
3-tert-butyl-5-(chloromethyl)-1,2,4-oxadiazole
Synonyms
3-(tert-Butyl)-5-(chloromethyl)-1,2,4-oxadiazole
3-tert-butyl-5-(chloromethyl)-1,2,4-oxadiazole
CAS Number
944901-64-8
MDL Number
MFCD09738869
PubChem SID
162047561
PubChem CID
16792072

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.866366  LogD (pH = 7.4) 2.866366 
Log P 2.866366  Molar Refractivity 44.1948 cm3
Polarizability 16.46748 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)
Melting Point
Oil expand Show data source
Hydrophobicity(logP)
1.652 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
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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