BENZOIC ACID, 2-BROMO-6-NITRO-, METHYL ESTER

The Benzoicacid, 2-bromo-6-nitro-, methyl ester, with the CAS registry number of 135484-76-3, is also known as Methyl 2-bromo-6-nitrobenzoate. This chemical's molecular formula is C₈H₆BrNO₄ and molecular weight is 260.042. What's more, its systematic name is Methyl 2-bromo-6-nitro-benzoate.

Physical properties about the Benzoicacid, 2-bromo-6-nitro-, methyl ester are: (1)ACD/LogP: 2.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.564; (4)ACD/LogD (pH 7.4): 2.564; (5)ACD/BCF (pH 5.5): 52.294; (6)ACD/BCF (pH 7.4): 52.294; (7)ACD/KOC (pH 5.5): 591.127; (8)ACD/KOC (pH 7.4): 591.127; (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: 1.588; (14)Molar Refractivity: 52.262 cm³; (15)Molar Volume: 155.353 cm³; (16)Surface Tension: 52.463 dyne/cm; (17)Density: 1.674 g/cm³; (18)Flash Point: 139.122 °C; (19)Enthalpy of Vaporization: 54.694 kJ/mol; (20)Boiling Point: 306.427 °C at 760 mmHg; (21)Vapour Pressure: 0.001 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of 2-Bromo-6-nitro-benzoic acid with Iodomethane. The reaction needs reagent NaHCO₃ and solvent Dimethylformamide. The reaction time is 24 h with reaction temperature of 60 °C. The yield is about 76 %.

Uses: it is used to produce other chemicals. For example, it is used to produce 4-Bromo-2,1-benzisoxazol-3(1H)-one. This reaction needs reagents Sn, HCl. Meanwhile, it needs solvent Ethanol. The reaction time is 24 h. The yield is about 33 %.

You can still convert the following datas into molecular structure:
(1) SMILES: COC(=O)c1c(cccc1Br)[N+](=O)[O-]
(2) InChI: InChI=1/C8H6BrNO4/c1-14-8(11)7-5(9)3-2-4-6(7)10(12)13/h2-4H,1H3
(3) InChIKey: CBQNPPDKHCOWGD-UHFFFAOYAA