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| CAS No.: | 2475-31-2 |
|---|---|
| Name: | Vat Blue 4B |
| Molecular Structure: | |
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| Formula: | C16H6Br4N2O2 |
| Molecular Weight: | 577.852 |
| Synonyms: | Indigotin,5,5',7,7'-tetrabromo- (6CI);[D2,2'-Biindoline]-3,3'-dione, 5,5',7,7'-tetrabromo- (7CI,8CI);5,5',7,7'-Tetrabromoindigo;Ahcovat Printing Blue 2BD;5,7-Dibromo-2-(5,7-dibromo-3-oxo-1,3-dihydro-2H-indol-2-ylidene)-1,2-dihydro-3H-indol-3-one;Arlanone Blue 2B;BASF Brilliant Indigo 4B;BASF Brilliant Indigo 4BC;Brilliant Indigo 4BR;BrilliantIndigo 4BV;Bromindigo;Bromindigo 2BD;C.I. 73065;C.I. Vat Blue 5;Ciba Blue 2BD;Ciba Blue 2BDG;Ciba Blue 2BN;Durindone Printing Blue 4BC;Hostavat Blue 2BD;Hostavat Blue 4BR;Indigo 4B;Mitsui Tsuya Indigo 2B;Solindene Blue 2BD;Sulfanthrene Blue 2B;Tetrabromoindigo;Thiovat Brilliant Indigo 4BR;Tina Blue 2B;Tsuya Indigo 2B; |
| EINECS: | 219-598-1 |
| Density: | 2.313 g/cm3 |
| Boiling Point: | 563.381 °C at 760 mmHg |
| Flash Point: | 294.523 °C |
| Solubility: | Insoluble in water, ethanol, soluble in dimethylbenzene, tetrahydronaphthalene, nitrobenzene |
| Appearance: | Dark blue powder |
| PSA: | 58.20000 |
| LogP: | 6.14080 |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The Vat Blue 4B, with the CAS registry number 2475-31-2, is also known as Tetrabromoindigo. Its EINECS number is 219-598-1. This chemical's molecular formula is C16H6Br4N2O2 and molecular weight is 577.85. What's more, its systematic name is 5,7-Dibromo-2-(5,7-dibromo-3-oxo-1,3-dihydro-2H-indol-2-ylidene)-1,2-dihydro-3H-indol-3-one. This chemical is mainly used in the dyeing and printing of cotton fiber and its textile. It can also be used in the dyeing of fiber, silk, wool, flat-cottonblendedfabric.
Physical properties of Vat Blue 4B are: (1)ACD/LogP: 5.008; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 5.01; (4)ACD/LogD (pH 7.4): 5.01; (5)ACD/BCF (pH 5.5): 3767.23; (6)ACD/BCF (pH 7.4): 3767.23; (7)ACD/KOC (pH 5.5): 12627.29; (8)ACD/KOC (pH 7.4): 12627.29; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 58.2 Å2; (13)Index of Refraction: 1.762; (14)Molar Refractivity: 102.988 cm3; (15)Molar Volume: 249.777 cm3; (16)Polarizability: 40.828×10-24cm3; (17)Surface Tension: 71.53 dyne/cm; (18)Density: 2.313 g/cm3; (19)Flash Point: 294.523 °C; (20)Enthalpy of Vaporization: 84.671 kJ/mol; (21)Boiling Point: 563.381 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C4c1cc(Br)cc(Br)c1NC4=C3C(=O)c2cc(Br)cc(Br)c2N3
(2)Std. InChI: InChI=1S/C16H6Br4N2O2/c17-5-1-7-11(9(19)3-5)21-13(15(7)23)14-16(24)8-2-6(18)4-10(20)12(8)22-14/h1-4,21-22H
(3)Std. InChIKey: PTWYQANXSNMUTI-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | intraperitoneal | 5700mg/kg (5700mg/kg) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 27(8), Pg. 54, 1983. |