1-(3-Aminophenyl)-1-propanone

C₉H₁₁NOCAS 1197-05-3149.19 g/mol

Open in Covalent MOL file

Ketone Primary amine

Properties

Molecular formula: C₉H₁₁NO
Molar mass: 149.19 g/mol
Exact mass: 149.0841 Da
Melting point: 42 °C
Boiling point: 168–169 °C
logP: 1.86Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation50% 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, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1197-05-3

SMILES

CCC(=O)c1cccc(N)c1

InChIKey

CGXJUBDTCAAXAY-UHFFFAOYSA-N

InChI

InChI=1S/C9H11NO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.33 (m, J = 7.7, 1.6 Hz, 1H), 7.25 (m, J = 7.7 Hz, 1H), 7.23 (t, J = 1.6 Hz, 1H), 6.82 (dt, J = 7.7, 1.6 Hz, 1H), 3.60 (br s, 2H), 2.98 (q, J = 7.0 Hz, 2H), 1.21 (t, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 200.7, 146.7, 137.8, 129.3, 119.6, 118.2, 114.8, 38.6, 7.2.

[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.