N-(4-ACETYLPHENYL)-2,5-DIMETHYLPYRROLE

The Ethanone,1-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]-, with the CAS registry number 83935-45-9, is also known as 4-(2,5-Dimethylpyrrol-1-yl)acetophenone. This chemical's molecular formula is C₁₄H₁₅NO and molecular weight is 213.28. What's more, its IUPAC name is 1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanone. The product should be sealed and stored in cool and dry places. What's more, it should be protected from oxides.

Physical properties of Ethanone,1-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]- are: (1)ACD/LogP: 3.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.45; (4)ACD/LogD (pH 7.4): 3.45; (5)ACD/BCF (pH 5.5): 245.23; (6)ACD/BCF (pH 7.4): 245.23; (7)ACD/KOC (pH 5.5): 1786.75; (8)ACD/KOC (pH 7.4): 1786.75; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 22 Å²; (13)Index of Refraction: 1.554; (14)Molar Refractivity: 66.21 cm³; (15)Molar Volume: 206.4 cm³; (16)Polarizability: 26.25×10^-24cm³; (17)Surface Tension: 35.1 dyne/cm; (18)Density: 1.03 g/cm³; (19)Flash Point: 168.4 °C; (20)Enthalpy of Vaporization: 59.98 kJ/mol; (21)Boiling Point: 354.8 °C at 760 mmHg; (22)Vapour Pressure: 3.27E-05 mmHg at 25°C.

Preparation of Ethanone,1-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]-: this chemical can be prepared by 1-(4-bromo-phenyl)-2,5-dimethyl-pyrrole, N,N-dimethyl-acetamide at the temperature of -20 °C. This reaction will need reagent n-BuLi and solvents hexane, diethyl ether with the reaction time of 50 min. The yield is about 92%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. When using it, you need wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC=C(N1C2=CC=C(C=C2)C(=O)C)C
(2)InChI: InChI=1S/C14H15NO/c1-10-4-5-11(2)15(10)14-8-6-13(7-9-14)12(3)16/h4-9H,1-3H3
(3)InChIKey: QYTWQHUEXYLNLA-UHFFFAOYSA-N