CAS No.2278-50-4,Vat Black 8 Suppliers

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Basic Information

Molecular Structure:
CAS No.:	2278-50-4
Name:	Vat Black 8

Formula:	C₄₅H₁₉N₃O₄
Molecular Weight:	665.664
Synonyms:	5H-Benz[6,7]indazolo[2,3,4-fgh]naphth[2'',3'':6',7']indolo[3',2':5,6]anthra[2,1,9-mna]acridine-5,8,13,25(24H)-tetrone(7CI,8CI);Benzadone Grey M;C.I. 71000;C.I. Vat Black 8;Caledon Grey M;Indanthren Grey M;Mikethrene Grey M;Mikethrene Grey MG;Nihonthrene Grey M;Ostanthren Grey M;Paradone Grey M;Paradone Grey MG;Vat Black 8;Vat Gray S;Vat Grey M;Vat Grey S;
EINECS:	218-906-1
Density:	1.69 g/cm³
Boiling Point:	685.55°C (rough estimate)
PSA:	101.37000
LogP:	8.85040

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- China (Mainland)(21)
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Specification

The Vat Black 8 with its cas register number is 2278-50-4. It also can be called as 1H-Benz[6,7]indazolo[2,3,4-fgh]naphth[2'',3'':6',7']indolo[3',2':5,6]anthra[2,1,9-mna]acridine-2,7,10,15-tetrone and the Systematic name about this chemical is 5H-benzo[6,7]indazolo[2,3,4-fgh]naphtho[2'',3'':6',7']indolo[3',2':5,6]anthra[2,1,9-mna]acridine-5,8,13,25(24H)-tetrone.

Physical properties about Vat Black 8 are: (1)ACD/LogP: 10.23; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 10.23; (4)ACD/LogD (pH 7.4): 10.23; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 8762440; (8)ACD/KOC (pH 7.4): 8762430; (9)#H bond acceptors: 7; (10) #H bond donors: 1; (11)Polar Surface Area: 90.51Å²; (12)Index of Refraction: 1.95; (13)Molar Refractivity: 190.27 cm³; (14)Molar Volume: 393.7 cm³; (15)Polarizability: 75.43x10^-24cm³; (16)Surface Tension: 79.5 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C%10c%13c9c%12c(c1ccc8c2c1c(ccc2c7ccc6nc5c4C(=O)c3ccccc3C(=O)c4ccc5c6c7C8=O)n%12nc9c%11ccccc%10%11)cc%13
(2)InChI: InChI=1/C45H19N3O4/c49-42-24-6-2-1-5-22(24)40-37-29(42)13-10-23-21-9-12-28-33-19(16-18-32(35(21)33)48(47-40)41(23)37)20-15-17-31-34(36(20)45(28)52)27-11-14-30-38(39(27)46-31)44(51)26-8-4-3-7-25(26)43(30)50/h1-18,46H
(3)InChIKey: VUSWQWZUVYOZAY-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C45H19N3O4/c49-42-24-6-2-1-5-22(24)40-37-29(42)13-10-23-21-9-12-28-33-19(16-18-32(35(21)33)48(47-40)41(23)37)20-15-17-31-34(36(20)45(28)52)27-11-14-30-38(39(27)46-31)44(51)26-8-4-3-7-25(26)43(30)50/h1-18,46H
(5)Std. InChIKey: VUSWQWZUVYOZAY-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	3gm/kg (3000mg/kg)		Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(1), Pg. 78, 1986.
rat	LD50	oral	11200mg/kg (11200mg/kg)		"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1324, 1986.