2-Iodo-4-methylphenol

C₇H₇IOCAS 16188-57-1234.04 g/mol

Open in Covalent MOL file

Aryl halide Phenol

Properties

Molecular formula: C₇H₇IO
Molar mass: 234.04 g/mol
Exact mass: 233.9542 Da
Density: 1.684 g/mL (at 25 °C)
Melting point: 35 °C
Boiling point: 96–98 °C (at 3 Torr)
logP: 2.31Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Hazards

Danger

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation50% of notifiers
H412 Harmful to aquatic life with long lasting effects50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

16188-57-1

SMILES

Cc1ccc(O)c(I)c1

InChIKey

JITSLEIKSRKKCZ-UHFFFAOYSA-N

InChI

InChI=1S/C7H7IO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.45 (d, J = 1.6 Hz, 1H), 7.06 (dd, J = 7.7, 1.6 Hz, 1H), 6.48 (d, J = 7.7 Hz, 1H), 5.30 (br s, 1H), 2.35 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 162.3, 140.4, 132.9, 123.2, 118.1, 83.3, 19.8.

[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.