N-(2-Methylphenyl)acetamide

C₉H₁₁NOCAS 120-66-1149.19 g/mol

Open in Covalent MOL file

Amide

Properties

Molecular formula: C₉H₁₁NO
Molar mass: 149.19 g/mol
Exact mass: 149.0841 Da
Density: 1.168 g/mL (at 15 °C)
Melting point: 110 °C
Boiling point: 296 °C
Water solubility: insoluble
logP: 1.95Crippen estimate
Polar surface area: 29.1 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation83.4% of notifiers
H319 Causes serious eye irritation83.4% of notifiers
H335 May cause respiratory irritation83.2% of notifiers

Aggregated from 543 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

120-66-1

SMILES

CC1=CC=CC=C1NC(=O)C

InChIKey

BPEXTIMJLDWDTL-UHFFFAOYSA-N

InChI

InChI=1S/C9H11NO/c1-7-5-3-4-6-9(7)10-8(2)11/h3-6H,1-2H3,(H,10,11)

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.40 (br s, 1H), 7.37 (dd, J = 7.7, 1.6 Hz, 1H), 7.11 (dd, J = 7.7, 1.6 Hz, 1H), 7.08 (m, J = 7.7, 1.6 Hz, 1H), 6.97 (m, J = 7.7, 1.6 Hz, 1H), 2.35 (s, 3H), 2.02 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 171.1, 138.8, 129.6, 129.3, 125.7, 123.9, 120.2, 19.8, 19.7.

[M + H]+

[M + H]+ Calcd for C9H12NO 150.0913

[M + Na]+

[M + Na]+ Calcd for C9H11NNaO 172.0733

[M − H]−

[M − H]− Calcd for C9H10NO 148.0768

Elemental analysis

Anal. Calcd for C9H11NO: C, 72.46; H, 7.43; N, 9.39.