4-Iodoanisole

C7H7IOCAS 696-62-8234.04 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
53 °C
Boiling point
238 °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 47 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
696-62-8
SMILES
COc1ccc(I)cc1
InChIKey
SYSZENVIJHPFNL-UHFFFAOYSA-N
InChI
InChI=1S/C7H7IO/c1-9-7-4-2-6(8)3-5-7/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 (d, J = 7.7 Hz, 2H), 6.67 (d, J = 7.7 Hz, 2H), 3.80 (s, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 152.5, 139.3, 116.6, 88.5, 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

16 names · show all
  • Benzene, 1-iodo-4-methoxy-
  • Anisole, p-iodo-
  • Anisole, 4-iodo-
  • 1-Iodo-4-methoxybenzene
  • p-Methoxyiodobenzene
  • p-Iodoanisole
  • 4-Iodomethoxybenzene
  • p-Iodophenyl methyl ether
  • p-Methoxyphenyl iodide
  • p-Iodomethoxybenzene
  • 4-Methoxyphenyl iodide
  • 4-Methoxyiodobenzene
  • 4-Methoxy-1-iodobenzene
  • 4-Iodophenyl methyl ether
  • NSC 60727
  • 1-Methoxy-4-iodobenzene

Work with 4-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

1,4-Dimethoxybenzene150-78-767 % similar 4,4'-Dimethoxybiphenyl2132-80-157 % similar 4-Methylanisole104-93-852 % similar Anisole100-66-350 % similar 4,4′-Dimethoxydiphenylamine101-70-250 % similar 4-Bromoanisole104-92-750 % similar p-Anisidine104-94-950 % similar 4,4′-Dimethoxybenzil1226-42-250 % 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 2-Iodoanisole529-28-2 (3-Iodophenyl)methanol57455-06-8 3-Iodoanisole766-85-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook