3-Aminobenzamide

C₇H₈N₂OCAS 3544-24-9136.15 g/mol

Open in Covalent MOL file

Amide Primary amine

Properties

Molecular formula: C₇H₈N₂O
Molar mass: 136.15 g/mol
Exact mass: 136.0637 Da
Melting point: 115–116 °C
logP: 0.37Crippen estimate
Polar surface area: 69.1 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed87% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.8% 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

3544-24-9

SMILES

C1=CC(=CC(=C1)N)C(=O)N

InChIKey

GSCPDZHWVNUUFI-UHFFFAOYSA-N

InChI

InChI=1S/C7H8N2O/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H2,9,10)

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.32 (m, J = 7.7, 1.6 Hz, 1H), 7.22 (t, J = 1.6 Hz, 1H), 7.21 (m, J = 7.7 Hz, 1H), 6.78 (dt, J = 7.7, 1.6 Hz, 1H), 5.80 (br s, 2H), 3.60 (br s, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 168.3, 146.7, 134.2, 129.3, 118.4, 117.2, 113.8.

[M + H]+

[M + H]+ Calcd for C7H9N2O 137.0709

[M + Na]+

[M + Na]+ Calcd for C7H8N2NaO 159.0529

[M − H]−

[M − H]− Calcd for C7H7N2O 135.0564

Elemental analysis

Anal. Calcd for C7H8N2O: C, 61.75; H, 5.92; N, 20.58.