2-BROMO-4-METHYL-6-NITROPHENOL

The Phenol,2-bromo-4-methyl-6-nitro-, with the CAS registry number 20039-91-2, is also known as 2-Bromo-6-nitro-4-cresol. This chemical's molecular formula is C₇H₆BrNO₃ and molecular weight is 232.03. What's more, its systematic name is 2-Bromo-4-methyl-6-nitrophenol.

Physical properties of Phenol,2-bromo-4-methyl-6-nitro- are: (1)ACD/LogP: 2.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.75; (4)ACD/LogD (pH 7.4): 1.26; (5)ACD/BCF (pH 5.5): 63.79; (6)ACD/BCF (pH 7.4): 2.08; (7)ACD/KOC (pH 5.5): 591.74; (8)ACD/KOC (pH 7.4): 19.32; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 55.05 Å²; (13)Index of Refraction: 1.632; (14)Molar Refractivity: 47.19 cm³; (15)Molar Volume: 132.1 cm³; (16)Polarizability: 18.7×10^-24 cm³; (17)Surface Tension: 58.7 dyne/cm; (18)Density: 1.755 g/cm³; (19)Flash Point: 107.5 °C; (20)Enthalpy of Vaporization: 51.14 kJ/mol; (21)Boiling Point: 254.1 °C at 760 mmHg; (22)Vapour Pressure: 0.011 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-methyl-2-nitro-phenol at the temperature of 20 °C. This reaction will need reagent AlCl₃ and solvent CH₂Cl₂. The yield is about 91%.

Uses of Phenol,2-bromo-4-methyl-6-nitro-: it can be used to produce 5-bromo-2-methyl-3-nitro-[1,4]benzoquinone at the temperature of 50-55 °C. It will need reagent fuming nitric acid with the reaction time of 5 min. The yield is about 63%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC(=C(C(=C1)Br)O)[N+](=O)[O-]
(2)InChI: InChI=1S/C7H6BrNO3/c1-4-2-5(8)7(10)6(3-4)9(11)12/h2-3,10H,1H3
(3)InChIKey: ABMPSIRCVCUHLO-UHFFFAOYSA-N