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Home > Nitro Compounds > 10131-47-2
10131-47-2 | Pyridine, 2-methyl-6-(phenylmethyl)-, compd. with 2,4,6-trinitrophenol (1:1)
CAS No: 10131-47-2 Catalog No: AG00047I MDL No:
Product Description
Catalog Number:
AG00047I
Chemical Name:
Pyridine, 2-methyl-6-(phenylmethyl)-, compd. with 2,4,6-trinitrophenol (1:1)
CAS Number:
10131-47-2
Molecular Formula:
C19H16N4O7
Molecular Weight:
412.3529
IUPAC Name:
2-benzyl-6-methylpyridine;2,4,6-trinitrophenol
InChI:
InChI=1S/C13H13N.C6H3N3O7/c1-11-6-5-9-13(14-11)10-12-7-3-2-4-8-12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-9H,10H2,1H3;1-2,10H
InChI Key:
PCFIWLJVMSOHQY-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.Cc1cccc(n1)Cc1ccccc1
Properties
Complexity:
452
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
412.102g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
412.358g/mol
Monoisotopic Mass:
412.102g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
171A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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