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Home > Nitro Compounds > 79839-12-6
79839-12-6 | N-[DIPHENOXYPHOSPHORYL-(2-METHOXYPHENYL)METHYL]-4-NITRO-ANILINE
CAS No: 79839-12-6 Catalog No: AG005GQU MDL No:
Product Description
Catalog Number:
AG005GQU
Chemical Name:
N-[DIPHENOXYPHOSPHORYL-(2-METHOXYPHENYL)METHYL]-4-NITRO-ANILINE
CAS Number:
79839-12-6
Molecular Formula:
C26H23N2O6P
Molecular Weight:
490.4444
IUPAC Name:
N-[diphenoxyphosphoryl-(2-methoxyphenyl)methyl]-4-nitroaniline
InChI:
InChI=1S/C26H23N2O6P/c1-32-25-15-9-8-14-24(25)26(27-20-16-18-21(19-17-20)28(29)30)35(31,33-22-10-4-2-5-11-22)34-23-12-6-3-7-13-23/h2-19,26-27H,1H3
InChI Key:
XGGDCOUBUFKJKG-UHFFFAOYSA-N
SMILES:
COc1ccccc1C(P(=O)(Oc1ccccc1)Oc1ccccc1)Nc1ccc(cc1)[N+](=O)[O-]
NSC Number:
359684
Properties
Complexity:
674
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
490.129g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
490.452g/mol
Monoisotopic Mass:
490.129g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6.2
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