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| CAS No.: | 1324-76-1 |
|---|---|
| Name: | Pigment Blue 61 |
| Molecular Structure: | |
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| Formula: | C37H29N3O3S |
| Molecular Weight: | 595.71 |
| Synonyms: | C.I.Pigment Blue 61 (8CI);Alkali Blue NB-D 6156D-LD;C.I. 42765:1;Pigment Blue61;Reflex Blue AGL;Reflex Blue AGM;Reflex Blue R;Reflex Blue R 50;ReflexBlue R 54;Triphenylpararosanilinemonosulfonic acid; |
| EINECS: | 215-385-2 |
| Density: | 1.222 g/cm3 |
| Flash Point: | 6 °C |
| Solubility: | 2.5μg/L at 25℃ |
| Hazard Symbols: |
 Xn, F
|
| Risk Codes: | 11-38-48/20-63-65-67 |
| Safety: | 36/37-62 |
| Transport Information: | UN 1993 3/PG 2 |
| PSA: | 99.17000 |
| LogP: | 10.34790 |
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Specification
The cas register number of Pigment Blue 61 is 1324-76-1. It also can be called as [[4-[[4-(Anilino)phenyl][4-(phenylimino)-2,5-cyclohexadien-1-ylidene]methyl]phenyl]amino]benzenesulphonic acid and the Systematic name about this chemical is 2-[[4-[bis(4-anilinophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonic acid. It belongs to the following product categories, such as Organics, Indicator Solutions, Indicators, Titration and so on.
Physical properties about Pigment Blue 61 are: (1)ACD/LogP: 6.72; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 3.67; (4)ACD/LogD (pH 7.4): 3.23; (5)ACD/BCF (pH 5.5): 66.98; (6)ACD/BCF (pH 7.4): 24.61; (7)ACD/KOC (pH 5.5): 95.71; (8)ACD/KOC (pH 7.4): 35.16; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 99.17Å2; (13)Index of Refraction: 1.648; (14)Molar Refractivity: 177.54 cm3; (15)Molar Volume: 487.6 cm3; (16)Polarizability: 70.38x10-24cm3; (17)Surface Tension: 50.5 dyne/cm.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation and it may cause lung damage if swallowed, its vapours may cause drowsiness and dizziness, it is highly flammable and irritating to skin, in addition, it has danger of serious damage to health by prolonged exposure and it has possible risk of harm to the unborn child. When you are using it, wear suitable protective clothing and gloves. If swallowed, do not induce vomitting; seek medical advice immediately and show this container or label.
You can still convert the following datas into molecular structure:
(1)SMILES: OS(=O)(=O)c6ccccc6Nc1ccc(cc1)C(=C\3/C=C\C(=N/c2ccccc2)/C=C/3)\c5ccc(Nc4ccccc4)cc5
(2)InChI: InChI=1/C37H29N3O3S/c41-44(42,43)36-14-8-7-13-35(36)40-34-25-19-29(20-26-34)37(27-15-21-32(22-16-27)38-30-9-3-1-4-10-30)28-17-23-33(24-18-28)39-31-11-5-2-6-12-31/h1-26,38,40H,(H,41,42,43)/b37-28-,39-33-
(3)InChIKey: XRICJEBVEBHBGH-LYWAQHNWBQ
(4)Std. InChI: InChI=1S/C37H29N3O3S/c41-44(42,43)36-14-8-7-13-35(36)40-34-25-19-29(20-26-34)37(27-15-21-32(22-16-27)38-30-9-3-1-4-10-30)28-17-23-33(24-18-28)39-31-11-5-2-6-12-31/h1-26,38,40H,(H,41,42,43)/b37-28-,39-33-
(5)Std. InChIKey: XRICJEBVEBHBGH-LYWAQHNWSA-N