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Home Nitro Compounds 1004398-32-6
1004398-32-6,MFCD02310127
Catalog No.:AA0001WE
1004398-32-6 | 5-tert-Butyl-3-(4-nitrophenyl)-1,2,4-oxadiazole
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1g
96%
2 weeks  
$222.00   $155.00
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5g
96%
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$661.00   $463.00
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Technical Information
Catalog Number:
AA0001WE
Chemical Name:
5-tert-Butyl-3-(4-nitrophenyl)-1,2,4-oxadiazole
CAS Number:
1004398-32-6
Molecular Formula:
C12H13N3O3
Molecular Weight:
247.2499
MDL Number:
MFCD02310127
IUPAC Name:
5-tert-butyl-3-(4-nitrophenyl)-1,2,4-oxadiazole
InChI:
InChI=1S/C12H13N3O3/c1-12(2,3)11-13-10(14-18-11)8-4-6-9(7-5-8)15(16)17/h4-7H,1-3H3
InChI Key:
ZHVZYFLMBAHZKU-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(cc1)c1noc(n1)C(C)(C)C
Properties
Computed Properties
 
Complexity:
303  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.096g/mol
Formal Charge:
0
Heavy Atom Count:
18  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
247.254g/mol
Monoisotopic Mass:
247.096g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
84.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3  

Synonyms
 
1004398-32-6 
5-tert-butyl-3-(4-nitrophenyl)-1,2,4-oxadiazole 
AKOS015838104 
RTR-000174 
AJ-57228 
AK-93862 
CJ-13155 
AX8231227 
TR-000174 
ST24023792 
Z6276 
A-4065 
5-(tert-Butyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole 
I14-25086 
1,2,4-Oxadiazole, 5-(1,1-dimethylethyl)-3-(4-nitrophenyl)- 
C12H13N3O3 
ZINC07781506 
CID8895472 
AC1PGC3B 
ACMC-2097q7 
CTK3J8942 
DTXSID10429263 
ZINC7781506 
ANW-14285 
MFCD02310127 
Literature
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