3-Iodobenzonitrile

C₇H₄INCAS 69113-59-3229.02 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₇H₄IN
Molar mass: 229.02 g/mol
Exact mass: 228.9388 Da
logP: 2.16Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

69113-59-3

SMILES

C1=CC(=CC(=C1)I)C#N

InChIKey

BGARPMGQRREXLN-UHFFFAOYSA-N

InChI

InChI=1S/C7H4IN/c8-7-3-1-2-6(4-7)5-9/h1-4H

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 3-Iodobenzonitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Same formula

4-Iodobenzonitrile3058-39-7 2-Iodobenzonitrile4387-36-4

Elsewhere

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