3-Iodoanisole

C₇H₇IOCAS 766-85-8234.04 g/mol

Open in Covalent MOL file

Aryl halide Ether

Properties

Molecular formula: C₇H₇IO
Molar mass: 234.04 g/mol
Exact mass: 233.9542 Da
Melting point: 94 °C
Boiling point: 130–135 °C
logP: 2.30Crippen estimate
Polar surface area: 9.2 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed89.1% of notifiers
H315 Causes skin irritation15.2% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation13% of notifiers

Aggregated from 46 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

766-85-8

SMILES

COc1cccc(I)c1

InChIKey

RSHBAGGASAJQCH-UHFFFAOYSA-N

InChI

InChI=1S/C7H7IO/c1-9-7-4-2-3-6(8)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 7.31 (dt, J = 7.7, 1.6 Hz, 1H), 7.27 (t, J = 1.6 Hz, 1H), 7.06 (t, J = 7.7 Hz, 1H), 6.88 (dt, J = 7.7, 1.6 Hz, 1H), 3.80 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 162.4, 132.0, 130.6, 123.9, 106.7, 97.2, 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.