3-Amino-4-methylbenzamide

C₈H₁₀N₂OCAS 19406-86-1150.18 g/mol

Open in Covalent MOL file

Amide Primary amine

Properties

Molecular formula: C₈H₁₀N₂O
Molar mass: 150.18 g/mol
Exact mass: 150.0793 Da
Melting point: 113–114 °C
logP: 0.68Crippen estimate
Polar surface area: 69.1 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H318 Causes serious eye damage33.3% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation55.6% of notifiers
H411 Toxic to aquatic life with long lasting effects11.1% of notifiers

Aggregated from 9 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, P391, P403+P233, P405, P501

Identifiers

CAS number

19406-86-1

SMILES

CC1=C(C=C(C=C1)C(=O)N)N

InChIKey

VYBKAZXQKUFAHG-UHFFFAOYSA-N

InChI

InChI=1S/C8H10N2O/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H2,10,11)

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.21 (dd, J = 7.7, 1.6 Hz, 1H), 7.11 (d, J = 1.6 Hz, 1H), 7.03 (d, J = 7.7 Hz, 1H), 5.80 (br s, 2H), 3.60 (br s, 2H), 2.35 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 168.3, 147.4, 131.3, 130.0, 127.7, 117.1, 113.7, 19.8.

[M + H]+

[M + H]+ Calcd for C8H11N2O 151.0866

[M + Na]+

[M + Na]+ Calcd for C8H10N2NaO 173.0685

[M − H]−

[M − H]− Calcd for C8H9N2O 149.0720

Elemental analysis

Anal. Calcd for C8H10N2O: C, 63.98; H, 6.71; N, 18.65.