2-Acetyl-1-methylpyrrole

The Ethanone,1-(1-methyl-1H-pyrrol-2-yl)-, with CAS registry number 932-16-1, belongs to the following product categories: (1)Flavor; (2)A-B; (3)Alphabetical Listings; (4)Flavors and Fragrances; (5)Building Blocks; (6)Heterocyclic Building Blocks; (7)Pyrroles. It has the systematic name of 1-(1-methyl-1H-pyrrol-2-yl)ethanone. This chemical is a kind of clear colourless to light brown liquid. When use this chemical, avoid contact with skin and eyes.

Physical properties of Ethanone,1-(1-methyl-1H-pyrrol-2-yl)-: (1)ACD/LogP: 0.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.66; (4)ACD/LogD (pH 7.4): 0.66; (5)ACD/BCF (pH 5.5): 1.86; (6)ACD/BCF (pH 7.4): 1.86; (7)ACD/KOC (pH 5.5): 54.23; (8)ACD/KOC (pH 7.4): 54.23; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 22 Å²; (13)Index of Refraction: 1.509; (14)Molar Refractivity: 36.68 cm³; (15)Molar Volume: 122.7 cm³; (16)Polarizability: 14.54×10^-24cm³; (17)Surface Tension: 33.1 dyne/cm; (18)Enthalpy of Vaporization: 43.87 kJ/mol; (19)Vapour Pressure: 0.292 mmHg at 25°C.

Preparation: this chemical can be prepared by iodomethane and 1-pyrrol-2-yl-ethanone. This reaction will need reagents KOH, 18-crown-6 and solvent benzene. The reaction time is 2 hour(s). The yield is about 82%.

Uses of Ethanone,1-(1-methyl-1H-pyrrol-2-yl)-: it can be used to produce 1-methyl-2-thioacetylpyrrole. This reaction will need reagent Lawesson's reagent and solvent tetrahydrofuran. The reaction time is 3 hour(s). The yield is about 82%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1cccn1C)C
(2)InChI: InChI=1/C7H9NO/c1-6(9)7-4-3-5-8(7)2/h3-5H,1-2H3
(3)InChIKey: NZFLWVDXYUGFAV-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C7H9NO/c1-6(9)7-4-3-5-8(7)2/h3-5H,1-2H3
(5)Std. InChIKey: NZFLWVDXYUGFAV-UHFFFAOYSA-N