2-Iodoanisole

C7H7IOCAS 529-28-2234.04 g/mol

Open in Covalent MOL file
OI
Aryl halideEther

Properties

Molecular formula
C7H7IO
Molar mass
234.04 g/mol
Exact mass
233.9542 Da
Melting point
588.5 °C
Boiling point
241 °C
logP
2.30Crippen estimate
Polar surface area
9.2 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
529-28-2
SMILES
COc1ccccc1I
InChIKey
DVQWNQBEUKXONL-UHFFFAOYSA-N
InChI
InChI=1S/C7H7IO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.66 (dd, J = 7.7, 1.6 Hz, 1H), 7.27 (td, J = 7.7, 1.6 Hz, 1H), 6.71 (td, J = 7.7, 1.6 Hz, 1H), 6.67 (dd, J = 7.7, 1.6 Hz, 1H), 3.80 (s, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 169.7, 139.3, 123.3, 122.1, 116.6, 81.8, 56.0.
[M + H]+
[M + H]+ Calcd for C7H8IO 234.9614
[M + Na]+
[M + Na]+ Calcd for C7H7INaO 256.9434
[M − H]−
[M − H]− Calcd for C7H6IO 232.9469
Elemental analysis
Anal. Calcd for C7H7IO: C, 35.92; H, 3.01.

Weigh it out

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

Names and synonyms

13 names · show all
  • Benzene, 1-iodo-2-methoxy-
  • Anisole, o-iodo-
  • 1-Iodo-2-methoxybenzene
  • o-Iodoanisole
  • o-Anisyl iodide
  • o-Methoxyiodobenzene
  • 2-Methoxyphenyl iodide
  • 2-Methoxyiodobenzene
  • o-Iodomethoxybenzene
  • o-Methoxyphenyl iodide
  • 2-Iodophenyl methyl ether
  • NSC 9259
  • 2-Methoxy-1-iodobenzene

Work with 2-Iodoanisole

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,2-Dimethoxybenzene91-16-762 % similar 2-Methylanisole578-58-556 % similar 2,2'-Dimethoxybiphenyl4877-93-454 % similar 1,4-Diiodo-2,5-dimethoxybenzene51560-21-554 % similar 1-Iodo-2,4-dimethoxybenzene20469-63-054 % similar Tris(2-methoxyphenyl)phosphine4731-65-152 % similar 4-Chloro-2-iodoanisole52807-27-950 % similar 2-Bromoanisole578-57-450 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Iodo-4-methylphenol16188-57-1 4-Iodobenzyl alcohol18282-51-4 2-Iodobenzyl alcohol5159-41-1 (3-Iodophenyl)methanol57455-06-8 4-Iodoanisole696-62-8 3-Iodoanisole766-85-8

Elsewhere

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