Methyl 2-methyl-3-nitrobenzoate

The Methyl 2-Methyl-3-Nitrobenzoate is an organic compound with the formula C₉H₉NO₄. The IUPAC name of this chemical is methyl 2-methyl-3-nitrobenzoate. With the CAS registry number 59382-59-1, it is also named as Benzoic acid, 2-methyl-3-nitro-, methyl ester. The product's categories are Fine Chemical & Intermediates; Blocks; Carboxes; Nitrocompounds; Aromatic Esters;API intermediates. Besides, it is , which should be stored in a cool and dry place.

Physical properties about Methyl 2-Methyl-3-Nitrobenzoate are: (1)ACD/LogP: 2.28; (2)ACD/LogD (pH 5.5): 2.28; (3)ACD/LogD (pH 7.4): 2.28; (4)ACD/BCF (pH 5.5): 31.76; (5)ACD/BCF (pH 7.4): 31.76; (6)ACD/KOC (pH 5.5): 413.64; (7)ACD/KOC (pH 7.4): 413.64; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 72.12 Å²; (11)Index of Refraction: 1.548; (12)Molar Refractivity: 49.39 cm³; (13)Molar Volume: 155.4 cm³; (14)Polarizability: 19.58×10^-24cm³; (15)Surface Tension: 46.1 dyne/cm; (16)Density: 1.255 g/cm³; (17)Flash Point: 128.7 °C; (18)Enthalpy of Vaporization: 52.57 kJ/mol; (19)Boiling Point: 286.6 °C at 760 mmHg; (20)Vapour Pressure: 0.00261 mmHg at 25°C.

Preparation: this chemical can be prepared by iodomethane and 2-methyl-3-nitro-benzoic acid. This reaction will need reagent sodium bicarbonate and solvent dimethylformamide. The reaction time is 24 hours with reaction temperature of 60 °C. The yield is about 86%.

Uses of Methyl 2-Methyl-3-Nitrobenzoate: it can be used to produce 5-nitroisocoumarin at temperature of 110 - 120 °C. It will need reagent DMF, dimethyl acetal and solvent dimethylformamide with reaction time of 7 hours. The yield is about 67%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cccc(C(=O)OC)c1C
(2)InChI: InChI=1/C9H9NO4/c1-6-7(9(11)14-2)4-3-5-8(6)10(12)13/h3-5H,1-2H3
(3)InChIKey: CRZGFIMLHZTLGT-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C9H9NO4/c1-6-7(9(11)14-2)4-3-5-8(6)10(12)13/h3-5H,1-2H3
(5)Std. InChIKey: CRZGFIMLHZTLGT-UHFFFAOYSA-N