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Home > Nitro Compounds > 114829-38-8
114829-38-8 | Naphthalene, 1,6-dimethyl-, compd. with 2,4,6-trinitrophenol (1:?)
CAS No: 114829-38-8 Catalog No: AG000FC2 MDL No:
Product Description
Catalog Number:
AG000FC2
Chemical Name:
Naphthalene, 1,6-dimethyl-, compd. with 2,4,6-trinitrophenol (1:?)
CAS Number:
114829-38-8
Molecular Formula:
C18H15N3O7
Molecular Weight:
385.3276
IUPAC Name:
1,6-dimethylnaphthalene;2,4,6-trinitrophenol
InChI:
InChI=1S/C12H12.C6H3N3O7/c1-9-6-7-12-10(2)4-3-5-11(12)8-9;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-8H,1-2H3;1-2,10H
InChI Key:
UVRVGKJNLAILEH-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.Cc1ccc2c(c1)cccc2C
Properties
Complexity:
442
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
385.091g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
385.332g/mol
Monoisotopic Mass:
385.091g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
158A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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