Reported in EPA TSCA Inventory.
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. |
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