2-ACETYL-5-NITROBENZO[B]FURAN

The 2-Acetyl-5-nitrobenzo[b]furan, with CAS registry number 23136-39-2, has the systematic name of 1-(5-nitro-1-benzofuran-2-yl)ethanone. Besides this, it is also called Ethanone, 1-(5-nitro-2-benzofuranyl)-. This chemical should be stored in cool, dry place in tightly closed containers. When use this chemical, please do not breathe dust and avoid contact with skin and eyes.

Physical properties of 2-Acetyl-5-nitrobenzo[b]furan: (1)ACD/LogP: 1.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.85; (4)ACD/LogD (pH 7.4): 1.85; (5)ACD/BCF (pH 5.5): 14.91; (6)ACD/BCF (pH 7.4): 14.91; (7)ACD/KOC (pH 5.5): 240.77; (8)ACD/KOC (pH 7.4): 240.77; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 76.03 Å²; (13)Index of Refraction: 1.625; (14)Molar Refractivity: 52.96 cm³; (15)Molar Volume: 149.7 cm³; (16)Polarizability: 20.99×10^-24cm³; (17)Surface Tension: 53.9 dyne/cm; (18)Enthalpy of Vaporization: 59.47 kJ/mol; (19)Vapour Pressure: 4.5E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-oxo-propionyl chloride and 2-Hydroxy-5-nitrobenzyltriphenylphosphoniumchlorid. This reaction will need solvent xylene. The reaction time is 30 min. The yield is about 68%.

Uses of 2-Acetyl-5-nitrobenzo[b]furan: it can be used to produce 2-bromo-1-(5-nitro-benzofuran-2-yl)-ethanone. This reaction will need reagent Br₂ and solvent CH₂Cl_2. The reaction time is 20 min with reaction temperature of 20 ℃. The yield is about 73%.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c2cc1c(oc(c1)C(=O)C)cc2
(2)InChI: InChI=1/C10H7NO4/c1-6(12)10-5-7-4-8(11(13)14)2-3-9(7)15-10/h2-5H,1H3 CopyCopied
(3)InChIKey: RMXFQPLULZFJMH-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C10H7NO4/c1-6(12)10-5-7-4-8(11(13)14)2-3-9(7)15-10/h2-5H,1H3 CopyCopied
(5)Std. InChIKey: RMXFQPLULZFJMH-UHFFFAOYSA-N