2'-Iodoacetophenone

C₈H₇IOCAS 2142-70-3246.05 g/mol

Open in Covalent MOL file

Aryl halide Ketone

Properties

Molecular formula: C₈H₇IO
Molar mass: 246.05 g/mol
Exact mass: 245.9542 Da
logP: 2.49Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed12.5% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation25% of notifiers

Aggregated from 8 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

2142-70-3

SMILES

CC(=O)C1=CC=CC=C1I

InChIKey

XDXCBCXNCQGZPG-UHFFFAOYSA-N

InChI

InChI=1S/C8H7IO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,1H3

Weigh it out

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

Work with 2'-Iodoacetophenone

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

1,2-Diacetylbenzene704-00-767 % similar 2′-Methylacetophenone577-16-261 % similar 2′-Bromoacetophenone2142-69-055 % similar 1-(5-Fluoro-2-iodophenyl)ethanone914225-70-055 % similar 2'-Hydroxyacetophenone104809-67-853 % similar 2′-Hydroxyacetophenone118-93-453 % similar 2′-Chloroacetophenone2142-68-953 % similar 2′-Fluoroacetophenone445-27-253 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-(4-Iodophenyl)ethan-1-one13329-40-3 3-Iodoacetophenone14452-30-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook