1-AMINO-4-BROMO-2-METHYLANTHRAQUINONE

The 9,10-Anthracenedione,1-amino-4-bromo-2-methyl-, with the CAS registry number 81-50-5, is also known as 1-Amino-2-methyl-4-bromoanthraquinone. This chemical's molecular formula is C₁₅H₁₀BrNO₂ and molecular weight is 316.15. What's more, its systematic name is 1-Amino-4-bromo-2-methylanthracene-9,10-dione and its EINECS number is 201-355-6. In addition, the product belongs to the product categories of Anthraquinones, Hydroquinones and Quinones; C₁₅ to C₃₈; Carbonyl Compounds; Ketones. This chemical can react with strong oxidizers and acids and it sealed and stored in cool and dry places.

Physical properties of 9,10-Anthracenedione,1-amino-4-bromo-2-methyl- are: (1)ACD/LogP: 4.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.93; (4)ACD/LogD (pH 7.4): 4.93; (5)ACD/BCF (pH 5.5): 3264.53; (6)ACD/BCF (pH 7.4): 3264.53; (7)ACD/KOC (pH 5.5): 11396.92; (8)ACD/KOC (pH 7.4): 11396.92; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 37.38 Å²; (13)Index of Refraction: 1.706; (14)Molar Refractivity: 75.41 cm³; (15)Molar Volume: 193.8 cm³; (16)Polarizability: 29.89×10^-24 cm³; (17)Surface Tension: 65.8 dyne/cm; (18)Density: 1.631 g/cm³; (19)Flash Point: 272.2 °C; (20)Enthalpy of Vaporization: 80.08 kJ/mol; (21)Boiling Point: 526.5 °C at 760 mmHg; (22)Vapour Pressure: 3.56E-11 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-methyl-anthra[1,9-cd]isoxazol-6-one by heating. This reaction will need reagent 42-45 percent HBr and solvent acetic acid. The yield is about 75%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC(=C2C(=C1N)C(=O)C3=CC=CC=C3C2=O)Br
(2)InChI: InChI=1S/C15H10BrNO2/c1-7-6-10(16)11-12(13(7)17)15(19)9-5-3-2-4-8(9)14(11)18/h2-6H,17H2,1H3
(3)InChIKey: VIQMJMDPUIBXQO-UHFFFAOYSA-N