METHYL 4-CHLORO-2-NITROBENZOATE

The Benzoic acid,4-chloro-2-nitro-, methyl ester, with the CAS registry number 42087-80-9, is also known as NSC 17028. It belongs to the product categories of Blocks; Carboxes; NitroCompounds; Aromatic Esters; C8 to C9; Carbonyl Compounds; Esters. Its EINECS registry number is 255-654-1. This chemical's molecular formula is C₈H₆ClNO₄ and molecular weight is 215.59. Its IUPAC name is called methyl 4-chloro-2-nitrobenzoate.

Physical properties of Benzoic acid,4-chloro-2-nitro-, methyl ester: (1)ACD/LogP: 2.32; (2)ACD/LogD (pH 5.5): 2.32; (3)ACD/LogD (pH 7.4): 2.32; (4)ACD/BCF (pH 5.5): 33.86; (5)ACD/BCF (pH 7.4): 33.86; (6)ACD/KOC (pH 5.5): 433.1; (7)ACD/KOC (pH 7.4): 433.1; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 3; (10)Index of Refraction: 1.568; (11)Molar Refractivity: 49.46 cm³; (12)Molar Volume: 151.1 cm³; (13)Surface Tension: 50.8 dyne/cm; (14)Density: 1.426 g/cm³; (15)Flash Point: 126.5 °C; (16)Enthalpy of Vaporization: 52.47 kJ/mol; (17)Boiling Point: 285.6 °C at 760 mmHg; (18)Vapour Pressure: 0.00277 mmHg at 25°C.

Preparation: this chemical can be prepared by sulfuric acid dimethyl ester and 4-chloro-2-nitro-benzoic acid. This reaction will need reagent K₂CO₃ and solvent acetone. The reaction time is 30 min. The yield is about 100%.

Uses of Benzoic acid,4-chloro-2-nitro-, methyl ester: it can be used to produce 4-chloro-2-fluoro-benzoic acid methyl ester at temperature of 80 °C. This reaction will need reagent tetramethylammonium fluoride (TMAF) and solvent dimethylsulfoxide with reaction time of 6 hours. The yield is about 76%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)C1=C(C=C(C=C1)Cl)[N+](=O)[O-]
(2)InChI: InChI=1S/C8H6ClNO4/c1-14-8(11)6-3-2-5(9)4-7(6)10(12)13/h2-4H,1H3
(3)InChIKey: JWOSXVMUUBWGOL-UHFFFAOYSA-N