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Home Nitros Methyl 3,5-dinitrobenzoate

Methyl 3,5-dinitrobenzoate

CAS No.:
2702-58-1
Catalog Number:
AG003RQK
Molecular Formula:
C8H6N2O6
Molecular Weight:
226.1430
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5g
98%
In Stock USA
United States
$19
- +
25g
98%
In Stock USA
United States
$50
- +
100g
98%
In Stock USA
United States
$150
- +
500g
98%
In Stock USA
United States
$600
- +
Product Description
Catalog Number:
AG003RQK
Chemical Name:
Methyl 3,5-dinitrobenzoate
CAS Number:
2702-58-1
Molecular Formula:
C8H6N2O6
Molecular Weight:
226.1430
MDL Number:
MFCD00017016
IUPAC Name:
methyl 3,5-dinitrobenzoate
InChI:
InChI=1S/C8H6N2O6/c1-16-8(11)5-2-6(9(12)13)4-7(3-5)10(14)15/h2-4H,1H3
InChI Key:
POGCCFLNFPIIGW-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O
EC Number:
220-289-9
UNII:
UB421R8G90
NSC Number:
7317
Properties
Complexity:
285  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.023g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
226.144g/mol
Monoisotopic Mass:
226.023g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8  
Literature
Title Journal
N-(2-Hydroxy-ethyl)-3,5-dinitro-benzamide. Acta crystallographica. Section E, Structure reports online 20080801
Brucinium 3,5-dinitrobenzoate methanol solvate, methanol disolvate and trihydrate. Acta crystallographica. Section C, Crystal structure communications 20060801
Simple chains in methyl 3,5-dinitrobenzoate, isolated molecules in isopropyl 3,5-dinitrobenzoate, and a three-dimensional framework containing double and sextuple helices in benzyl 3,5-dinitrobenzoate, all at 120 K. Acta crystallographica. Section C, Crystal structure communications 20060101
Properties