CAS 305-85-1 | Phenol, 2,6-diiodo-4-nitro- | CAS Number 305-85-1

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305-85-1 | Phenol, 2,6-diiodo-4-nitro-

CAS No: 305-85-1 Catalog No: AG0030DN MDL No:MFCD00007335

Product Description

Catalog Number:

AG0030DN

Chemical Name:

Phenol, 2,6-diiodo-4-nitro-

CAS Number:

305-85-1

Molecular Formula:

C6H3I2NO3

Molecular Weight:

390.9019

MDL Number:

MFCD00007335

IUPAC Name:

2,6-diiodo-4-nitrophenol

InChI:

InChI=1S/C6H3I2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H

InChI Key:

UVGTXNPVQOQFQW-UHFFFAOYSA-N

SMILES:

[O-][N+](=O)c1cc(I)c(c(c1)I)O

EC Number:

206-170-4

UNII:

39S5ZJ6SYN

NSC Number:

94733

UN Number:

2811

Properties

Complexity:

172

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

390.82g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

390.903g/mol

Monoisotopic Mass:

390.82g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

66A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.1

Literature

Title	Journal
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