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3,5-Diiodo-4-hydroxybenzonitrile

CAT: 0572-TRC-D455160-2.5GSize: 2.5 gDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-D455160-2.5GSize:2.5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1689-83-4
Hazard Statement
Toxic if swallowed; UN number: UN2588; Packing Group: II
Smiles
Oc1c(I)cc(cc1I)C#N
Molecular Formula
C7 H3 I2 N O
Molecular Weight
370.91
InChI
InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H
Additionnal Information
IUPAC name: 4-hydroxy-3,5-diiodobenzonitrile
Shipping Conditions
Room Temperature

Chemical Information

Ioxynil

Ioxynil is a nitrile that is benzonitrile substituted by a hydroxy group at position 4 and iodo groups at positions 3 and 5. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a nitrile and an iodophenol.

CAS Number1689-83-4
PubChem CID15530
IUPAC Name4-hydroxy-3,5-diiodobenzonitrile
Molecular FormulaC7H3I2NO
Molecular Weight370.91
XLogP2
Topological Polar Surface Area44
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity176
SMILES
C1=C(C=C(C(=C1I)O)I)C#N
InChI
InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H
InChIKey
NRXQIUSYPAHGNM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ioxynil
CAS: 1689-83-4
CID: 15530
Formula: C7H3I2NO
MW: 370.91
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight370.91
XLogP32
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass370.83041
Monoisotopic Mass370.83041
Topological Polar Surface Area44 Ų
Heavy Atom Count11
Formal Charge0
Complexity176
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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