CAS 31106-75-9 | 1,3-Diiodo-2-methoxy-5-nitrobenzene | CAS Number 31106-75-9

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31106-75-9 | 1,3-Diiodo-2-methoxy-5-nitrobenzene

CAS No: 31106-75-9 Catalog No: AG00BF87 MDL No:

Product Description

Catalog Number:

AG00BF87

Chemical Name:

1,3-Diiodo-2-methoxy-5-nitrobenzene

CAS Number:

31106-75-9

Molecular Formula:

C7H5I2NO3

Molecular Weight:

404.9284

IUPAC Name:

1,3-diiodo-2-methoxy-5-nitrobenzene

InChI:

InChI=1S/C7H5I2NO3/c1-13-7-5(8)2-4(10(11)12)3-6(7)9/h2-3H,1H3

InChI Key:

LHCXPILOHPAXIN-UHFFFAOYSA-N

SMILES:

COc1c(I)cc(cc1I)[N+](=O)[O-]

Properties

Complexity:

185

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

404.836g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

404.93g/mol

Monoisotopic Mass:

404.836g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

55A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

Literature

Title	Journal
2,4-Diiodo-3-nitro-anisole.	Acta crystallographica. Section E, Structure reports online 20120501
2,6-Diiodo-4-nitrophenol, 2,6-diiodo-4-nitrophenyl acetate and 2,6-diiodo-4-nitroanisole: interplay of hydrogen bonds, iodo-nitro interactions and aromatic pi-pi-stacking interactions to give supramolecular structures in one, two and three dimensions.	Acta crystallographica. Section C, Crystal structure communications 20020801