chempirical

4-Iodophenylacetonitrile

C8H6INCAS 51628-12-7243.05 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
51628-12-7
SMILES
C1=CC(=CC=C1CC#N)I
InChIKey
PNXWQTYSBFGIFD-UHFFFAOYSA-N
InChI
InChI=1S/C8H6IN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2

Weigh it out

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

Work with 4-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

1,4-Benzenediacetonitrile622-75-371 % similar Benzyl cyanide140-29-458 % similar 4-Benzylphenylacetonitrile101096-72-456 % similar (4-Chlorophenyl)acetonitrile140-53-456 % similar 4-Hydroxybenzyl cyanide14191-95-856 % similar (4-Bromophenyl)acetonitrile16532-79-956 % similar 4-Methylphenylacetonitrile2947-61-756 % similar 4-Biphenylacetonitrile31603-77-756 % 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 2-Iodophenylacetonitrile40400-15-5

Elsewhere

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