4-Iodobenzonitrile

C₇H₄INCAS 3058-39-7229.02 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: 128–129 °C
logP: 2.16Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed54.5% of notifiers
H302 Harmful if swallowed18.2% of notifiers
H312 Harmful in contact with skin63.6% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled63.6% of notifiers
H335 May cause respiratory irritation90.9% of notifiers

Aggregated from 11 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

3058-39-7

SMILES

N#Cc1ccc(I)cc1

InChIKey

XOKDXPVXJWTSRM-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

12 names

Benzonitrile, 4-iodo-
Benzonitrile, p-iodo-
p-Cyanoiodobenzene
p-Iodobenzonitrile
p-Cyanophenyl iodide
1-Cyano-4-iodobenzene
4-Cyanoiodobenzene
4-Iodocyanobenzene
4-Cyanophenyl iodide
NSC 87894
4-Cyano-1-iodobenzene
1-Iodo-4-cyanobenzene

Work with 4-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

1,4-Dicyanobenzene623-26-767 % similar (1,1'-Biphenyl)-4,4'-dicarbonitrile1591-30-657 % similar Benzonitrile100-47-052 % similar 4-Methylbenzonitrile104-85-850 % similar 4,4'-(1-Methylene) bis-benzonitrile10466-37-250 % similar 4-Fluorobenzonitrile1194-02-150 % similar 4,4′-(1,4-Phenylenedi-2,1-ethenediyl)bis[benzonitrile]13001-40-650 % similar (1,1'-Biphenyl)-4-carbonitrile2920-38-950 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Iodobenzonitrile4387-36-4 3-Iodobenzonitrile69113-59-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook