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Home > Nitro Compounds > 823814-70-6
823814-70-6 | Benzoic acid, 3,5-dinitro-2,6-bis(phenylmethoxy)-, 3-pyridinyl ester
CAS No: 823814-70-6 Catalog No: AG004X1J MDL No:
Product Description
Catalog Number:
AG004X1J
Chemical Name:
Benzoic acid, 3,5-dinitro-2,6-bis(phenylmethoxy)-, 3-pyridinyl ester
CAS Number:
823814-70-6
Molecular Formula:
C26H19N3O8
Molecular Weight:
501.4444
IUPAC Name:
pyridin-3-yl 3,5-dinitro-2,6-bis(phenylmethoxy)benzoate
InChI:
InChI=1S/C26H19N3O8/c30-26(37-20-12-7-13-27-15-20)23-24(35-16-18-8-3-1-4-9-18)21(28(31)32)14-22(29(33)34)25(23)36-17-19-10-5-2-6-11-19/h1-15H,16-17H2
InChI Key:
GRRBFWXYLHGCJM-UHFFFAOYSA-N
SMILES:
O=C(c1c(OCc2ccccc2)c(cc(c1OCc1ccccc1)[N+](=O)[O-])[N+](=O)[O-])Oc1cccnc1
Properties
Complexity:
714
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
501.117g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
501.451g/mol
Monoisotopic Mass:
501.117g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
149A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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