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4-iodophenylisocyanate

CAT: 0127-OR401069-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-OR401069-01Size:1 g
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CAS Number
15845-62-2
MDL Number
MFCD00013875
Purity
=95%
Smiles
Ic1ccc(cc1)N=C=O
Storage Conditions
Store at 2-8°C
Notes
When melted, may contain small amount of sediment

Chemical Information

1-Iodo-4-isocyanatobenzene
CAS Number15845-62-2
PubChem CID3399787
IUPAC Name1-iodo-4-isocyanatobenzene
Molecular FormulaC7H4INO
Molecular Weight245.02
XLogP3.6
Topological Polar Surface Area29.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count10
Formal Charge0
Complexity146
SMILES
C1=CC(=CC=C1N=C=O)I
InChI
InChI=1S/C7H4INO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKey
KVMKUTIUJGYHBA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Iodo-4-isocyanatobenzene
CAS: 15845-62-2
CID: 3399787
Formula: C7H4INO
MW: 245.02
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight245.02
XLogP33.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass244.93376
Monoisotopic Mass244.93376
Topological Polar Surface Area29.4 Ų
Heavy Atom Count10
Formal Charge0
Complexity146
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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