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Basic Information
CAS No.: 2379-75-1
Name: Vat Voilet 3
Molecular Structure:
Molecular Structure of 2379-75-1 (Vat Voilet 3)
Formula: C20H14Cl2O2S2
Molecular Weight: 421.368
Synonyms: Thioindigo,5,5'-dichloro-4,4',7,7'-tetramethyl- (6CI);[D2,2'(3H,3'H)-Bibenzo[b]thiophene]-3,3'-dione,5,5'-dichloro-4,4',7,7'-tetramethyl- (7CI,8CI);Arlanone Magenta B;C.I. Pigment Violet 38;Ciba Red F 2B;Durindone Magenta B;Durindone Magenta BP;Fenanthren Red Violet 2RN;Hostavat Red Violet 2RN;Indanthren Magenta BR;Indanthren Red Violet RRN;Indanthrene Red Violet RRN;Indanthrene Violet 6R;Indazine Bordeaux RRL;Navindon Magenta B;PV 38;PigmentViolet 38;Solanthrene Red Violet 2R;Solindene Red VioletF 2RN;Vat Printing Violet 6R;
EINECS: 219-164-1
Density: 1.5 g/cm3
Boiling Point: 551.8 °C at 760 mmHg
Flash Point: 287.5 °C
PSA: 84.74000
LogP: 6.71560
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Specification

The Vat Voilet 3, with the CAS registry number 2379-75-1, is also known as C.I. Pigment Violet 38 and 5-Chloro-2-(5-chloro-4,7-dimethyl-3-oxobenzo[b]thien-2(3H)-ylidene)-4,7-dimethylbenzo[b]thiophene-3(2H)-one. It belongs to the product category of Organics. Its EINECS number is 219-164-1. This chemical's molecular formula is C20H14Cl2O2S2 and formula weight is 421.35996. What's more, both its IUPAC name and systematic name are the same which is called (2Z)-5-Chloro-2-(5-chloro-4,7-dimethyl-3-oxo-1-benzothiophen-2-ylidene)-4,7-dimethyl-1-benzothiophen-3-one.

Physical properties about this chemical are: (1)ACD/LogP: 4.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.86; (4)ACD/LogD (pH 7.4): 4.86; (5)ACD/BCF (pH 5.5): 2906.16; (6)ACD/BCF (pH 7.4): 2906.16; (7)ACD/KOC (pH 5.5): 10486.73; (8)ACD/KOC (pH 7.4): 10486.73; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 84.74 Å2; (13)Index of Refraction: 1.719; (14)Molar Refractivity: 110.94 cm3; (15)Molar Volume: 280.9 cm3; (16)Surface Tension: 65 dyne/cm; (17)Density: 1.499 g/cm3; (18)Flash Point: 287.5 °C; (19)Enthalpy of Vaporization: 83.22 kJ/mol; (20)Boiling Point: 551.8 °C at 760 mmHg; (21)Vapour Pressure: 3.19E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C3c4c(c(Cl)cc(c4S\C3=C2/Sc1c(cc(Cl)c(c1C2=O)C)C)C)C
(2)InChI: InChI=1/C20H14Cl2O2S2/c1-7-5-11(21)9(3)13-15(23)19(25-17(7)13)20-16(24)14-10(4)12(22)6-8(2)18(14)26-20/h5-6H,1-4H3/b20-19-
(3)InChIKey: WNQYKPVIXDBBAO-VXPUYCOJBR