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Home > Nitro Compounds > 823814-67-1
823814-67-1 | Benzoic acid, 3,5-bis[4-nitro-3-(phenylmethoxy)phenoxy]-, phenyl ester
CAS No: 823814-67-1 Catalog No: AG005C34 MDL No:
Product Description
Catalog Number:
AG005C34
Chemical Name:
Benzoic acid, 3,5-bis[4-nitro-3-(phenylmethoxy)phenoxy]-, phenyl ester
CAS Number:
823814-67-1
Molecular Formula:
C39H28N2O10
Molecular Weight:
684.6470
IUPAC Name:
phenyl 3,5-bis(4-nitro-3-phenylmethoxyphenoxy)benzoate
InChI:
InChI=1S/C39H28N2O10/c42-39(51-30-14-8-3-9-15-30)29-20-33(49-31-16-18-35(40(43)44)37(23-31)47-25-27-10-4-1-5-11-27)22-34(21-29)50-32-17-19-36(41(45)46)38(24-32)48-26-28-12-6-2-7-13-28/h1-24H,25-26H2
InChI Key:
DYYYZLHSMJGFIU-UHFFFAOYSA-N
SMILES:
O=C(c1cc(cc(c1)Oc1ccc(c(c1)OCc1ccccc1)[N+](=O)[O-])Oc1ccc(c(c1)OCc1ccccc1)[N+](=O)[O-])Oc1ccccc1
Properties
Complexity:
1030
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
684.174g/mol
Formal Charge:
0
Heavy Atom Count:
51
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
684.657g/mol
Monoisotopic Mass:
684.174g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
155A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9
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