(3-Iodophenyl)methanol

C7H7IOCAS 57455-06-8234.04 g/mol

Open in Covalent MOL file
HOI
AlcoholAryl halide

Properties

Molecular formula
C7H7IO
Molar mass
234.04 g/mol
Exact mass
233.9542 Da
Boiling point
165 °C (at 16 Torr)
logP
1.78Crippen estimate
Polar surface area
20.2 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number
57455-06-8
SMILES
OCc1cccc(I)c1
InChIKey
QGCCNWSXJHGUNL-UHFFFAOYSA-N
InChI
InChI=1S/C7H7IO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.68 (m, J = 7.7, 1.6 Hz, 1H), 7.68 (m, J = 1.6 Hz, 1H), 7.29 (dt, J = 7.7, 1.6 Hz, 1H), 7.08 (t, J = 7.7 Hz, 1H), 4.71 (s, 2H), 2.00 (br s, 1H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 143.4, 137.4, 136.8, 131.1, 119.6, 96.3, 65.5.
[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

9 names
  • Benzenemethanol, 3-iodo-
  • Benzyl alcohol, m-iodo-
  • 3-Iodobenzenemethanol
  • m-Iodobenzyl alcohol
  • 3-Iodobenzyl alcohol
  • 3-(Hydroxymethyl)iodobenzene
  • 3-(Hydroxymethyl)phenyl iodide
  • 3-Hydroxymethyl-1-iodobenzene
  • 1-Iodo-3-(hydroxymethyl)benzene

Work with (3-Iodophenyl)methanol

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

1,3-Benzenedimethanol626-18-665 % similar 3-Iodobenzyl bromide49617-83-657 % similar 3-Iodobenzylamine696-40-257 % similar 3-Fluorobenzyl alcohol456-47-354 % similar 3-Hydroxybenzyl alcohol620-24-654 % similar 3-Chlorobenzyl alcohol873-63-254 % similar 1,3-Diiodobenzene626-00-652 % similar 3-Bromobenzenemethanol15852-73-052 % 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 4-Iodoanisole696-62-8 3-Iodoanisole766-85-8

Elsewhere

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