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68239-61-2

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Basic Information
CAS No.: 68239-61-2
Name: 1-[(2,6-dibromo-4-methylphenyl)amino]-4-hydroxyanthraquinone
Molecular Structure:
Molecular Structure of 68239-61-2 (1-[(2,6-dibromo-4-methylphenyl)amino]-4-hydroxyanthraquinone)
Formula: C21H13Br2NO3
Molecular Weight: 487.14
Synonyms: 63512-13-0;4-[(2,6-dibromo-4-methyl-phenyl)amino]-1-hydroxy-anthracene-9,10-dione;9,10-Anthracenedione, 1-((2,6-dibromo-4-methylphenyl)amino)-4-hydroxy-;
EINECS: 269-454-7
Density: 1.789 g/cm3
Boiling Point: 551.6 °C at 760 mmHg
Flash Point: 287.4 °C
PSA: 66.40000
LogP: 5.81760
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    Solvent Red 172 Molecular Weight 487.14 CAS Registry Number 68239-61-2 (63512-13-0) Solvent Red 172 IdentificationNameSolvent R…

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Specification

The IUPAC name of this chemical is 1-((2,6-Dibromo-4-methylphenyl)amino)-4-hydroxyanthraquinone. With the CAS registry number 68239-61-2 and EINECS registry number 269-454, it is also named as 9,10-Anthracenedione, 1-((2,6-dibromo-4-methylphenyl)amino)-4-hydroxy-. In addition, the molecular formula is C21H13Br2NO3 and the molecular weight is 487.14. It belongs to the class of Organics and should be stored in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 7.10; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.1; (4)ACD/LogD (pH 7.4): 6.91; (5)ACD/BCF (pH 5.5): 145308.98; (6)ACD/BCF (pH 7.4): 94804.52; (7)ACD/KOC (pH 5.5): 172149.08; (8)ACD/KOC (pH 7.4): 112315.91; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.743; (14)Molar Refractivity: 110.12 cm3; (15)Molar Volume: 272.1 cm3; (16)Polarizability: 43.65 ×10-24cm3; (17)Surface Tension: 71.2 dyne/cm; (18)Density: 1.789 g/cm3; (19)Flash Point: 287.4 °C; (20)Enthalpy of Vaporization: 86.31 kJ/mol; (21)Boiling Point: 551.6 °C at 760 mmHg; (22)Vapour Pressure: 8.9E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(cc(Br)c1Nc4c3C(=O)c2ccccc2C(=O)c3c(O)cc4)C
(2)InChI: InChI=1/C21H13Br2NO3/c1-10-8-13(22)19(14(23)9-10)24-15-6-7-16(25)18-17(15)20(26)11-4-2-3-5-12(11)21(18)27/h2-9,24-25H,1H3
(3)InChIKey: GUTWGLKCVAFMPJ-UHFFFAOYAL