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3687-67-0

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CAS No.: 3687-67-0
Name: 5-bromo-2-(9-chloro-3-oxonaphtho[1,2-b]thien-2(3H)-ylidene)-1,2-dihydro-3H-indol-3-one
Molecular Structure:
Molecular Structure of 3687-67-0 (5-bromo-2-(9-chloro-3-oxonaphtho[1,2-b]thien-2(3H)-ylidene)-1,2-dihydro-3H-indol-3-one)
Formula: C20H9BrClNO2S
Molecular Weight: 442.71
Synonyms: 3-Indolinone,5-bromo-2-(9-chloro-3-oxonaphtho[1,2-b]thien-2(3H)-ylidene)- (7CI,8CI);Naphtho[1,2-b]thiophene, 3H-indol-3-one deriv.;C.I. 73670;Durindone Printing Black BL;Helanthrene Black BL;Indanthren Printing BlackBL;Nako Fast Grey BL;Paradone Printing Black BLSF;Paradone Printing Black TLSF;Solanthrene Grey BL;Solanthrene Printing Black BL;Solanthrene Printing BlackBLN;Solanthrene Printing Black TL;Solanthrene Printing Black TLN;ThioindigoBlack;Tina Grey BL;Tina Printing Black BL;Vat Black 1;
EINECS: 222-983-7
Density: 292.332 °C
Boiling Point: 559.76 °C at 760 mmHg
Flash Point: 292.332 °C
PSA: 71.47000
LogP: 6.20210
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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The C.I. Vat Black 1, with the CAS registry number 3687-67-0, is also known as 3H-Indol-3-one, 5-bromo-2-(9-chloro-3-oxonaphtho[1,2-b]thien-2(3H)-ylidene)-1,2-dihydro-. It belongs to the product category of Organics. Its EINECS registry number is 222-983-7. This chemical's molecular formula is C20H9BrClNO2S and molecular weight is 442.71. What's more, its systematic name is called 5-Bromo-2-(9-chloro-3-oxonaphtho[1,2-b]thiophen-2(3H)-ylidene)-1,2-dihydro-3H-indol-3-one.

Physical properties about C.I. Vat Black 1 are: (1)ACD/LogP: 5.767; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.77; (4)ACD/LogD (pH 7.4): 5.77; (5)ACD/BCF (pH 5.5): 14222.53; (6)ACD/BCF (pH 7.4): 14222.53; (7)ACD/KOC (pH 5.5): 32680.52; (8)ACD/KOC (pH 7.4): 32680.52; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 71.47 Å2; (13)Index of Refraction: 1.803; (14)Molar Refractivity: 107.469 cm3; (15)Molar Volume: 250.735 cm3; (16)Polarizability: 42.604×10-24 cm3; (17)Surface Tension: 75.63 dyne/cm; (18)Density: 1.766 g/cm3; (19)Flash Point: 292.332 °C; (20)Enthalpy of Vaporization: 84.217 kJ/mol; (21)Boiling Point: 559.76 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc4cc5C(=O)C(=C3Sc2c1c(Cl)cccc1ccc2C3=O)Nc5cc4
(2) InChI: InChI=1S/C20H9BrClNO2S/c21-10-5-7-14-12(8-10)17(24)16(23-14)20-18(25)11-6-4-9-2-1-3-13(22)15(9)19(11)26-20/h1-8,23H
(3) InChIKey: MJURASYNFLAELQ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 intraperitoneal 4250mg/kg (4250mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 50(8), Pg. 91, 1985.