3-CHLORO-N-PHENYLPROPANAMIDE

The Propanamide, 3-chloro-N-phenyl-, with the CAS registry number of 3460-04-6, is also known as 3-Chloropropionanilide and 3-Chloro-N-phenyl-propionamide. This chemical's molecular formula is C₉H₁₀ClNO and molecular weight is 183.63. What's more, its IUPAC name is 3-Chloro-N-phenylpropanamide.

Physical properties about are: (1)ACD/LogP: 1.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.68; (4)ACD/LogD (pH 7.4): 1.68; (5)ACD/BCF (pH 5.5): 11.16; (6)ACD/BCF (pH 7.4): 11.16; (7)ACD/KOC (pH 5.5): 195.69; (8)ACD/KOC (pH 7.4): 195.69; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 20.31 Å²; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 50 cm³; (15)Molar Volume: 150.4 cm³; (16)Polarizability: 19.82×10^-24 cm³; (17)Surface Tension: 44.8 dyne/cm; (18)Density: 1.22 g/cm³; (19)Flash Point: 171.7 °C; (20)Enthalpy of Vaporization: 60.59 kJ/mol; (21)Boiling Point: 360.2 °C at 760 mmHg; (22)Vapour Pressure: 2.25E-05 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of Aniline with 3-Chloro-propionyl chloride. The reaction needs reagent aq. K₂CO₃ and solvent Acetone. The reaction time is 1 hour with reaction temperature of 0 °C. The yield is about 98 %.

Uses: it is used to produce other chemicals. For example, it is used to produce 3, 4-Dihydro-1H-quinolin-2-one. The reaction needs reagent AlCl₃ and solvent Chlorobenzene. Other condition of this reaction is reaction time of 6 hours at 120 °C. The yield is about 52 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(Nc1ccccc1)CCCl
(2) InChI: InChI=1/C9H10ClNO/c10-7-6-9(12)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
(3) InChIKey: FRXJYUFHAXXSAL-UHFFFAOYAI