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Home > Nitro Compounds > 817623-20-4
817623-20-4 | Benzoic acid, 3,4-bis(4-nitrophenoxy)-, methyl ester
CAS No: 817623-20-4 Catalog No: AG00574G MDL No:
Product Description
Catalog Number:
AG00574G
Chemical Name:
Benzoic acid, 3,4-bis(4-nitrophenoxy)-, methyl ester
CAS Number:
817623-20-4
Molecular Formula:
C20H14N2O8
Molecular Weight:
410.3338
IUPAC Name:
methyl 3,4-bis(4-nitrophenoxy)benzoate
InChI:
InChI=1S/C20H14N2O8/c1-28-20(23)13-2-11-18(29-16-7-3-14(4-8-16)21(24)25)19(12-13)30-17-9-5-15(6-10-17)22(26)27/h2-12H,1H3
InChI Key:
OBDIYYDGFXLODZ-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)Oc1ccc(cc1)[N+](=O)[O-])Oc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
603
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
410.075g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
410.338g/mol
Monoisotopic Mass:
410.075g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
136A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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