2-Iodophenylacetonitrile

C₈H₆INCAS 40400-15-5243.05 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 swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation91.1% of notifiers
H319 Causes serious eye irritation91.1% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation88.9% of notifiers

Aggregated from 45 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

40400-15-5

SMILES

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

InChIKey

FPSGTRJUQLYLHE-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 2-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

o-Phenylenediacetonitrile613-23-065 % similar 1,2-Benzenediacetonitrile613-73-065 % similar 2-Methylphenylacetonitrile22364-68-757 % similar (2-Bromophenyl)acetonitrile19472-74-354 % similar (2-Chlorophenyl)acetonitrile2856-63-552 % similar Phenylglycine nitrile2973-50-452 % similar 2-Fluorobenzeneacetonitrile326-62-552 % similar 2-Cyanobenzeneacetonitrile3759-28-252 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

6-Iodo-1H-indole115666-47-2 3-Iodophenylacetonitrile130723-54-5 5-Iodo-1H-indole16066-91-4 4-Iodophenylacetonitrile51628-12-7

Elsewhere

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