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| CAS No.: | 6737-68-4 |
|---|---|
| Name: | Solvent Blue 101 |
| Molecular Structure: | |
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| Formula: | C28H22N2O2 |
| Molecular Weight: | 418.495 |
| Synonyms: | C.I. 615670;C.I. SolventBlue 101;Hytherm Blue E;Morplas Blue E;Solvent Blue 101;Anthraquinone,1,4-di-o-toluidino- (7CI,8CI);1,4-Bis(2-methylanilino)anthraquinone;1,4-Bis[(2-methylphenyl)amino]-9,10-anthracenedione; |
| EINECS: | 229-792-8 |
| Density: | 1.293 g/cm3 |
| Melting Point: | 220.5-221.0 °C |
| Boiling Point: | 612.047 °C at 760 mmHg |
| Flash Point: | 187.129 °C |
| Solubility: | 6.97ng/L at 25℃ |
| PSA: | 58.20000 |
| LogP: | 6.71200 |
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- Total:30 Page 1 of 1 1
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Specification
The Solvent Blue 101 with its cas register number is 6737-68-4. It also can be called as 1,4-Bis[(2-methylphenyl)amino]-9,10-anthracenedione and the IUPAC Name about this chemical is 1,4-bis(2-methylanilino)anthracene-9,10-dione. It belongs to the Solvent Dyestuff.
Physical properties about Solvent Blue 101 are: (1)ACD/LogP: 5.41; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.41; (4)ACD/LogD (pH 7.4): 5.41; (5)ACD/BCF (pH 5.5): 7566.9; (6)ACD/BCF (pH 7.4): 7566.9; (7)ACD/KOC (pH 5.5): 20802.71; (8)ACD/KOC (pH 7.4): 20802.74; (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)Polarizability: 50.37x10-24cm3; (17)Surface Tension: 63 dyne/cm; (18)Enthalpy of Vaporization: 90.86 kJ/mol; (19)Vapour Pressure: 6.43E-15 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC=CC=C1NC2=C3C(=C(C=C2)NC4=CC=CC=C4C)C(=O)C5=CC=CC=C5C3=O
(2)InChI: InChI=1S/C28H22N2O2/c1-17-9-3-7-13-21(17)29-23-15-16-24(30-22-14-8-4-10-18(22)2)26-25(23)27(31)19-11-5-6-12-20(19)28(26)32/h3-16,29-30H,1-2H3
(3)InChIKey: OLJXWJUQRAOAMD-UHFFFAOYSA-N