4-Methyl-3-nitroacetophenone

The Ethanone,1-(4-methyl-3-nitrophenyl)-, with CAS registry number 5333-27-7, belongs to the following product categories: (1)Aromatic Acetophenones & Derivatives (substituted); (2)Acetophenone series. Its systematic name and its IUPAC name are the same, which is 1-(4-methyl-3-nitrophenyl)ethanone. This chemical is a kind of light yellow crystalline powder.

Physical properties of Ethanone,1-(4-methyl-3-nitrophenyl)-: (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): 17.87; (6)ACD/BCF (pH 7.4): 17.87; (7)ACD/KOC (pH 5.5): 274.06; (8)ACD/KOC (pH 7.4): 274.06; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 62.89 Å²; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 47.65 cm³; (15)Molar Volume: 149 cm³; (16)Polarizability: 18.89×10^-24cm³; (17)Surface Tension: 44.7 dyne/cm; (18)Enthalpy of Vaporization: 49.39 kJ/mol; (19)Vapour Pressure: 0.0154 mmHg at 25°C.

Uses of Ethanone,1-(4-methyl-3-nitrophenyl)-: it can be used to produce 3-nitro-4-methylacetophenone p-nitrophenylhydrazone. This reaction will need solvent ethanol. The yield is about 83%.

When you are using this chemical, please be cautious about it as the following:
The Ethanone,1-(4-methyl-3-nitrophenyl)- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(ccc1C)C(=O)C
(2)InChI: InChI=1/C9H9NO3/c1-6-3-4-8(7(2)11)5-9(6)10(12)13/h3-5H,1-2H3
(3)InChIKey: YRBBMDOBWRUMEZ-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C9H9NO3/c1-6-3-4-8(7(2)11)5-9(6)10(12)13/h3-5H,1-2H3
(5)Std. InChIKey: YRBBMDOBWRUMEZ-UHFFFAOYSA-N