3-Iodophenylacetonitrile

C₈H₆INCAS 130723-54-5243.05 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₈H₆IN
Molar mass: 243.05 g/mol
Exact mass: 242.9545 Da
logP: 2.36Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed97.8% of notifiers
H312 Harmful in contact with skin97.8% of notifiers
H319 Causes serious eye irritation87% of notifiers
H332 Harmful if inhaled13% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P337+P317, P362+P364, P501

Identifiers

CAS number

130723-54-5

SMILES

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

InChIKey

LVOKGAHCTHNWIL-UHFFFAOYSA-N

InChI

InChI=1S/C8H6IN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2

Weigh it out

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

Names and synonyms

1 names

2-(3-Iodophenyl)acetonitrile

Work with 3-Iodophenylacetonitrile

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

1,3-Benzenediacetonitrile626-22-269 % similar 3-Chlorobenzeneacetonitrile1529-41-558 % similar 3-Fluorobenzeneacetonitrile501-00-858 % similar (3-Methylphenyl)acetonitrile2947-60-656 % similar (3-Bromophenyl)acetonitrile31938-07-556 % similar Benzyl cyanide140-29-456 % similar (3-Phenoxyphenyl)acetonitrile51632-29-253 % similar 3-Iodobenzyl bromide49617-83-652 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

6-Iodo-1H-indole115666-47-2 5-Iodo-1H-indole16066-91-4 2-Iodophenylacetonitrile40400-15-5 4-Iodophenylacetonitrile51628-12-7

Elsewhere

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