4-(4-NITROPHENYL)-3-BUTEN-2-ONE

The 3-Buten-2-one, 4-(4-nitrophenyl)-, with the CAS registry number 3490-37-7, is also known as 4-(p-Nitrophenyl)-3-buten-2-one. It belongs to the product category of Acenocoumarol. This chemical's molecular formula is C₁₀H₉NO₃ and molecular weight is 191.1834. What's more, its IUPAC name is 4-(4-Nitrophenyl)but-3-en-2-one.

Physical properties about 3-Buten-2-one, 4-(4-nitrophenyl)- are: (1)ACD/LogP: 1.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.95; (4)ACD/LogD (pH 7.4): 1.95; (5)ACD/BCF (pH 5.5): 17.91; (6)ACD/BCF (pH 7.4): 17.91; (7)ACD/KOC (pH 5.5): 274.54; (8)ACD/KOC (pH 7.4): 274.54; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 62.89 Å²; (13)Index of Refraction: 1.6; (14)Molar Refractivity: 53.35 cm³; (15)Molar Volume: 155.8 cm³; (16)Polarizability: 21.14×10^-24 cm³; (17)Surface Tension: 48.1 dyne/cm; (18)Density: 1.226 g/cm³; (19)Flash Point: 152.5 °C; (20)Enthalpy of Vaporization: 56.39 kJ/mol; (21)Boiling Point: 322.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000285 mmHg at 25 °C.

Preparation of 3-Buten-2-one, 4-(4-nitrophenyl)-: this chemical is prepared by reaction of 4-Nitro-benzaldehyde with Propan-2-one. The reaction needs reagent aq. NaOH. The reaction time is 15 minutes. The yield is about 50 %.

Uses of 3-Buten-2-one, 4-(4-nitrophenyl)-: it is used to produce other chemicals. For example, it is used to produce 2-[2-(4-Nitro-phenyl)-vinyl]-[1,8]naphthyridine by heating. The reaction needs reagent aq. KOH and solvent Ethanol. The reaction time is 5 hours. The yield is about 84 %.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c1ccc(C=CC(=O)C)cc1
(2) InChI: InChI=1/C10H9NO3/c1-8(12)2-3-9-4-6-10(7-5-9)11(13)14/h2-7H,1H3
(3) InChIKey: KMCRQJMZUHNLKJ-UHFFFAOYAS