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Home Nitros Benzoic acid, 2-methyl-3,5-dinitro-

Benzoic acid, 2-methyl-3,5-dinitro-

CAS No.:
28169-46-2
Catalog Number:
AG00IKFH
Molecular Formula:
C8H6N2O6
Molecular Weight:
226.1430
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Product Description
Catalog Number:
AG00IKFH
Chemical Name:
Benzoic acid, 2-methyl-3,5-dinitro-
CAS Number:
28169-46-2
Molecular Formula:
C8H6N2O6
Molecular Weight:
226.1430
MDL Number:
MFCD00007161
IUPAC Name:
2-methyl-3,5-dinitrobenzoic acid
InChI:
InChI=1S/C8H6N2O6/c1-4-6(8(11)12)2-5(9(13)14)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)
InChI Key:
CDVNZMKTJIBBBV-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(C(=O)O)c(c(c1)[N+](=O)[O-])C
EC Number:
248-880-7
UNII:
025937BG8P
NSC Number:
168527
Properties
Complexity:
320  
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:
1  
Isotope Atom Count:
0
Molecular Weight:
226.144g/mol
Monoisotopic Mass:
226.023g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
129A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5  
Literature
Title Journal
catena-Poly[(diaqua-strontium)-bis-(μ-2-methyl-3,5-dinitro-benzoato)]. Acta crystallographica. Section E, Structure reports online 20110901
(Dimethyl sulfoxide-κO)trimeth-yl(2-methyl-3,5-dinitro-benzoato-κO)tin(IV). Acta crystallographica. Section E, Structure reports online 20110701
catena-Poly[bis-(μ(3)-2-methyl-3,5-dinitro-benzoato)disilver(I)]. Acta crystallographica. Section E, Structure reports online 20110701
Poly[(μ(6)-2-methyl-3,5-dinitro-benzoato)potassium]. Acta crystallographica. Section E, Structure reports online 20100601
catena-Poly[[(2-methyl-benzoato-κO,O')sodium]-di-μ-aqua-κO:O']. Acta crystallographica. Section E, Structure reports online 20100401
Methyl 2-methyl-3,5-dinitro-benzoate. Acta crystallographica. Section E, Structure reports online 20100201
2-Methyl-3,5-dinitro-benzoic acid. Acta crystallographica. Section E, Structure reports online 20091101
Properties