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13296-85-0 | Benzenamine, 3-methyl-, compd. with 2,4,6-trinitrophenol (1:1)
CAS No: 13296-85-0 Catalog No: AG0011G4 MDL No:
Product Description
Catalog Number:
AG0011G4
Chemical Name:
Benzenamine, 3-methyl-, compd. with 2,4,6-trinitrophenol (1:1)
CAS Number:
13296-85-0
Molecular Formula:
C13H12N4O7
Molecular Weight:
336.2570
IUPAC Name:
3-methylaniline;2,4,6-trinitrophenol
InChI:
InChI=1S/C7H9N.C6H3N3O7/c1-6-3-2-4-7(8)5-6;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-5H,8H2,1H3;1-2,10H
InChI Key:
XGWCPKGQTCXXJQ-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.Cc1cccc(c1)N
NSC Number:
405678
Properties
Complexity:
362
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
336.071g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
336.26g/mol
Monoisotopic Mass:
336.071g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
184A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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