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82-16-6

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Basic Information
CAS No.: 82-16-6
Name: 1,8-bis[(4-methylphenyl)amino]anthraquinone
Article Data: 6
Molecular Structure:
Molecular Structure of 82-16-6 (1,8-bis[(4-methylphenyl)amino]anthraquinone)
Formula: C28H22N2O2
Molecular Weight: 418.495
Synonyms: 1,8-Bis((4-methylphenyl)amino)-9,10-anthracenedione;1,8-Bis((4-methylphenyl)amino)anthraquinone;1,8-Bis[(4-methylphenyl)amino]anthracene-9,10-dione;9,10-Anthracenedione, 1,8-bis((4-methylphenyl)amino)-;
EINECS: 201-398-0
Density: 1.292 g/cm3
Boiling Point: 633.8 °C at 760 mmHg
Flash Point: 197 °C
Solubility: 85.841ng/L at 25℃
PSA: 58.20000
LogP: 6.71200
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Specification

The 1,8-p-Toluidinoanthraquinone, with the CAS registry number 82-16-6, is also known as 1,8-Bis-p-tolylamino-anthraquinone. It belongs to the product category of Organics. Its EINECS registry number is 201-398-0. This chemical's molecular formula is C28H22N2O2 and molecular weight is 418.48648. What's more, both its IUPAC name and systematic name are the same which is called 1,8-Bis(4-methylanilino)anthracene-9,10-dione.

Physical properties about 1,8-p-Toluidinoanthraquinone are: (1) ACD/LogP: 5.81; (2) # of Rule of 5 Violations: 1; (3) ACD/LogD (pH 5.5): 5.81; (4) ACD/LogD (pH 7.4): 5.81; (5) ACD/BCF (pH 5.5): 15237.65; (6) ACD/BCF (pH 7.4): 15237.65; (7) ACD/KOC (pH 5.5): 34333.68; (8) ACD/KOC (pH 7.4): 34333.68; (9) #H bond acceptors: 4; (10) #H bond donors: 2; (11) #Freely Rotating Bonds: 4; (12) Polar Surface Area: 40.62 Å2; (13) Index of Refraction: 1.714; (14) Molar Refractivity: 127.06 cm3; (15) Molar Volume: 323.6 cm3; (16) Surface Tension: 63 dyne/cm; (17) Density: 1.292 g/cm3; (18)Flash Point: 197 °C; (19) Enthalpy of Vaporization: 93.69 kJ/mol; (20) Boiling Point: 633.8 °C at 760 mmHg; (21) Vapour Pressure: 5.73E-16 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C3c2cccc(Nc1ccc(cc1)C)c2C(=O)c4c3cccc4Nc5ccc(cc5)C
(2) InChI: InChI=1/C28H22N2O2/c1-17-9-13-19(14-10-17)29-23-7-3-5-21-25(23)28(32)26-22(27(21)31)6-4-8-24(26)30-20-15-11-18(2)12-16-20/h3-16,29-30H,1-2H3
(3) InChIKey: YNPQDABMOAMHNC-UHFFFAOYAZ