Home Nitro Compounds 1016843-83-6
1016843-83-6,MFCD09941734
Catalog No.:AA00054R
1016843-83-6 | Benzenepropanenitrile, 4-methyl-3-nitro-β-oxo-
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Purity
Availability
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250mg
95.0%
3 weeks  
$257.00   $180.00
- +
500mg
95.0%
3 weeks  
$428.00   $300.00
- +
1g
95.0%
3 weeks  
$585.00   $410.00
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Technical Information
Catalog Number:
AA00054R
Chemical Name:
Benzenepropanenitrile, 4-methyl-3-nitro-β-oxo-
CAS Number:
1016843-83-6
Molecular Formula:
C10H8N2O3
Molecular Weight:
204.1821
MDL Number:
MFCD09941734
IUPAC Name:
3-(4-methyl-3-nitrophenyl)-3-oxopropanenitrile
InChI:
InChI=1S/C10H8N2O3/c1-7-2-3-8(10(13)4-5-11)6-9(7)12(14)15/h2-3,6H,4H2,1H3
InChI Key:
JTCWLEYXMQKFQI-UHFFFAOYSA-N
SMILES:
N#CCC(=O)c1ccc(c(c1)[N+](=O)[O-])C
Properties
Computed Properties
 
Complexity:
312  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
204.053g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
204.185g/mol
Monoisotopic Mass:
204.053g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
86.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2  

Synonyms
 
3-(4-methyl-3-nitrophenyl)-3-oxopropanenitrile 
1016843-83-6 
FCH031360 
ZINC19486219 
AKOS000182377 
BBV-077583 
EN300-252490 
Benzenepropanenitrile, 4-methyl-3-nitro-beta-oxo- 
Z2301438497 
Literature
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