CAS 6276-04-6 | 1-IODO-3,5-DINITROBENZENE | CAS Number 6276-04-6

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6276-04-6 | 1-IODO-3,5-DINITROBENZENE

CAS No: 6276-04-6 Catalog No: AG003EFL MDL No:MFCD00024330

Product Description

Catalog Number:

AG003EFL

Chemical Name:

1-IODO-3,5-DINITROBENZENE

CAS Number:

6276-04-6

Molecular Formula:

C6H3IN2O4

Molecular Weight:

294.0035

MDL Number:

MFCD00024330

IUPAC Name:

1-iodo-3,5-dinitrobenzene

InChI:

InChI=1S/C6H3IN2O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H

InChI Key:

AISNAASNOWRWIR-UHFFFAOYSA-N

SMILES:

Ic1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]

NSC Number:

36447

Properties

Complexity:

202

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

293.914g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

294.004g/mol

Monoisotopic Mass:

293.914g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

91.6A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.2

Literature

Title	Journal
3,3',5,5'-Tetra-nitro-biphen-yl.	Acta crystallographica. Section E, Structure reports online 20090501
Secondary interactions in 1-iodo-3-nitrobenzene and 1-iodo-3,5-dinitrobenzene.	Acta crystallographica. Section C, Crystal structure communications 20030201