chempirical

2-Iodophenylacetonitrile

C8H6INCAS 40400-15-5243.05 g/mol

Open in Covalent MOL file
NI
Aryl halideNitrile

Properties

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

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
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 2-Aminobenzeneacetonitrile2973-50-452 % 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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