4-Iodophenylacetonitrile

C₈H₆INCAS 51628-12-7243.05 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 swallowed95.7% of notifiers
H312 Harmful in contact with skin10.6% of notifiers
H317 May cause an allergic skin reaction85.1% of notifiers
H332 Harmful if inhaled10.6% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P333+P317, P362+P364, P501

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

PubChem CAS Common Chemistry NIST WebBook