(2-Bromo-6-nitro-phenyl)-acetic acid

The systematic name of this product is (2-Bromo-6-nitrophenyl)acetic acid, and its CAS registry number is 37777-74-5. It is also named as 6-Bromo-2-nitrophenylacetic acid. The molecular formula of this chemical is C₈H₆BrNO₄ and its molecular weight is 260.0415.

Physical properties about (2-Bromo-6-nitro-phenyl)-acetic acid are: (1)ACD/LogP: 2.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 4; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 83.12 Å²; (12)Index of Refraction: 1.631; (13)Molar Refractivity: 51.602 cm³; (14)Molar Volume: 144.903 cm³; (15)Polarizability: 20.457×10^-24 cm³; (16)Surface Tension: 65.13 dyne/cm; (17)Density: 1.795 g/cm³; (18)Flash Point: 187.406 °C; (19)Enthalpy of Vaporization: 66.996 kJ/mol; (20)Boiling Point: 386.263 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

Preparation of (2-Bromo-6-nitro-phenyl)-acetic acid: this chemical is prepared by (2-Bromo-6-nitro-phenyl)-pyruvic acid. This reaction needs reagents H₂O₂ (30percent) and NaOH. Meanwhile, it needs solvent H₂O. The reaction time is 1 hour with reaction temperature of 5 °C. The yield is about 86.4 %.

Uses of (2-Bromo-6-nitro-phenyl)-acetic acid: it is used to produce other chemicals. For example, it is used to produce 4-Bromooxindole. The reaction needs reagents Zn and H₂SO₄ (50percent). Meanwhile, it needs solvent Ethanol. The reaction time is 3 hours with reaction temperature of 90 °C. The yield is about 87.1 %.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc1cccc(c1CC(O)=O)[N+]([O-])=O
(2) InChI: InChI=1/C8H6BrNO4/c9-6-2-1-3-7(10(13)14)5(6)4-8(11)12/h1-3H,4H2,(H,11,12)
(3) InChIKey: LOWAAWMXRXSOPA-UHFFFAOYAC