CAS 696-41-3 | 3-Iodobenzaldehyde | CAS Number 696-41-3

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696-41-3 | 3-Iodobenzaldehyde

CAS No: 696-41-3 Catalog No: AG0033QH MDL No:MFCD00039573

Product Description

Catalog Number:

AG0033QH

Chemical Name:

3-Iodobenzaldehyde

CAS Number:

696-41-3

Molecular Formula:

C7H5IO

Molecular Weight:

232.0185

MDL Number:

MFCD00039573

IUPAC Name:

3-iodobenzaldehyde

InChI:

InChI=1S/C7H5IO/c8-7-3-1-2-6(4-7)5-9/h1-5H

InChI Key:

RZODAQZAFOBFLS-UHFFFAOYSA-N

SMILES:

O=Cc1cccc(c1)I

NSC Number:

74694

Properties

Complexity:

103

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

231.939g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

232.02g/mol

Monoisotopic Mass:

231.939g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

17.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.2

Literature

Title	Journal
Hydrogen-bonded chains of rings in 3-iodobenzaldehyde 2,4-dinitrophenylhydrazone and 4-iodobenzaldehyde 2,4-dinitrophenylhydrazone, and a three-dimensional framework in 4-iodobenzaldehyde 4-nitrophenylhydrazone generated by the combination of N-H...O and C-H...O hydrogen bonds with iodo-nitro interactions.	Acta crystallographica. Section C, Crystal structure communications 20040101