METHYL 2,6-DIFLUORO-3-NITROBENZOATE

The Methyl 2,6-difluoro-3-nitrobenzoate, with the CAS registry number 84832-01-9, is also known as Benzoic acid, 2,6-difluoro-3-nitro-, methyl ester. This chemical's molecular formula is C₈H₅F₂NO₄ and molecular weight is 217.13. What's more, its systematic name is Methyl 2,6-difluoro-3-nitrobenzoate.

Physical properties of Methyl 2,6-difluoro-3-nitrobenzoate are: (1)ACD/LogP: 0.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.85; (4)ACD/LogD (pH 7.4): 0.85; (5)ACD/BCF (pH 5.5): 2.60; (6)ACD/BCF (pH 7.4): 2.60; (7)ACD/KOC (pH 5.5): 69.05; (8)ACD/KOC (pH 7.4): 69.05; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 72.12 Å²; (13)Index of Refraction: 1.515; (14)Molar Refractivity: 44.559 cm³; (15)Molar Volume: 147.587 cm³; (16)Polarizability: 17.665×10^-24cm³; (17)Surface Tension: 44.8 dyne/cm; (18)Density: 1.471 g/cm³; (19)Flash Point: 146.315 °C; (20)Enthalpy of Vaporization: 55.981 kJ/mol; (21)Boiling Point: 318.32 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Preparation: this chemical can be prepared by methanol and 2,6-difluoro-3-nitrobenzoic acid by two steps. First react at the temperature of -15 - 5 °C for 30 min, and then react at the room temperature for overnight. This reaction will need reagent thionyl chloride. The yield is about 42%.

Uses of Methyl 2,6-difluoro-3-nitrobenzoate: it can be used to produce 3-amino-2,6-difluoro-benzoic acid methyl ester at the ambient temperature. It will need reagents SnCl₂·2H₂O, conc. HCl and solvent methanol with the reaction time of 20 hours. The yield is about 88%.

You can still convert the following datas into molecular structure:
(1)SMILES: COC(=O)c1c(ccc(c1F)[N+](=O)[O-])F
(2)Std. InChI: InChI=1S/C8H5F2NO4/c1-15-8(12)6-4(9)2-3-5(7(6)10)11(13)14/h2-3H,1H3
(3)Std. InChIKey: CIHHBTMZOLRCRL-UHFFFAOYSA-N