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| CAS No.: | 1325-87-7 |
|---|---|
| Name: | Pigment Blue 1 |
| Molecular Structure: | |
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| Formula: | C33H40N3 |
| Molecular Weight: | 478.6903 |
| Synonyms: | Ethanaminium,N-[4-[[4-(diethylamino)phenyl]- [4-(ethylamino)-1-naphthalenyl]methylene]-2,- 5-cyclohexadien-1-ylidene]-N-ethyl-,molybdatetungstatephosphate;Irgalite Blue TNC;Fast Blue Toner;Fanal Blue D 6390;C.I. Pigment Blue 1;Fanal Blue D 6340;Fanal Blue B Supra;4235 Fast Blue Lake BO;Pigment Blue 1 - Fast Blue Toner; |
| EINECS: | 215-410-7 |
| Density: | 2.003[at 20℃] |
| Solubility: | 100μg/L at 20℃ |
| PSA: | 18.28000 |
| LogP: | 7.61200 |
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Specification
The C.I. Pigment Blue 1 is an organic compound with the formula C33H40N3. The systematic name of this chemical is N-(4-{[4-(diethylamino)phenyl][4-(ethylamino)naphthalen-2-yl]methylidene}cyclohexa-2,5-dien-1-ylidene)-N-ethylethanaminium. With the CAS registry number 1325-87-7, it is also named as cascade blue dye.
Physical properties about C.I. Pigment Blue 1 are: (1)ACD/LogP: 2.37; (2)ACD/LogD (pH 5.5): 2.159; (3)ACD/LogD (pH 7.4): 2.37; (4)ACD/BCF (pH 5.5): 22.857; (5)ACD/BCF (pH 7.4): 37.183; (6)ACD/KOC (pH 5.5): 284.004; (7)ACD/KOC (pH 7.4): 462.005; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 9; (11)Polar Surface Area: 18.28 Å2.
You can still convert the following datas into molecular structure:
(1)SMILES: CCNc1cc(cc2c1cccc2)C(=C3C=CC(=[N+](CC)CC)C=C3)c4ccc(cc4)N(CC)CC
(2)InChI: InChI=1/C33H40N3/c1-6-34-32-24-28(23-27-13-11-12-14-31(27)32)33(25-15-19-29(20-16-25)35(7-2)8-3)26-17-21-30(22-18-26)36(9-4)10-5/h11-24,34H,6-10H2,1-5H3/q+1
(3)InChIKey: CZPLANDPABRVHX-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C33H40N3/c1-6-34-32-24-28(23-27-13-11-12-14-31(27)32)33(25-15-19-29(20-16-25)35(7-2)8-3)26-17-21-30(22-18-26)36(9-4)10-5/h11-24,34H,6-10H2,1-5H3/q+1
(5)Std. InChIKey: CZPLANDPABRVHX-UHFFFAOYSA-N