2-Iodobenzonitrile

C₇H₄INCAS 4387-36-4229.02 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
Melting point: 54–55 °C
logP: 2.16Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed95.6% of notifiers
H319 Causes serious eye irritation97.8% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, P501

Identifiers

CAS number

4387-36-4

SMILES

N#Cc1ccccc1I

InChIKey

JDDAFHUEOVUDFJ-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

6 names

Benzonitrile, 2-iodo-
Benzonitrile, o-iodo-
o-Iodobenzonitrile
2-Iodophenyl cyanide
o-Cyanophenyl iodide
2-Cyanophenyl iodide

Work with 2-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

Similar compounds

Phthalonitrile91-15-660 % similar 2-Methylbenzonitrile529-19-152 % similar 5-Bromo-2-iodobenzonitrile121554-10-752 % similar 1,2-Diiodobenzene615-42-950 % similar 3-Iodopyridine-2-carbonitrile827616-52-448 % similar 2-Bromobenzonitrile2042-37-748 % similar 2-Fluoro-6-iodobenzonitrile79544-29-947 % similar 2-Aminobenzonitrile1885-29-646 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Iodobenzonitrile3058-39-7 3-Iodobenzonitrile69113-59-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook