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| Name |
Vat Brown 3 |
EINECS | 205-044-6 |
| CAS No. | 131-92-0 | Density | 1.537 g/cm3 |
| PSA | 142.27000 | LogP | 7.52250 |
| Solubility | 8.337mg/L at 20℃ | Melting Point |
180ºC |
| Formula | C42H23N3O6 | Boiling Point | 685.54°C (rough estimate) |
| Molecular Weight | 665.661 | Flash Point | N/A |
| Transport Information | N/A | Appearance | Odorless brown to dark brown powder. |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Ponsol Brown ARD;PonsolBrown ARN;Sandothrene Brown NR;Sandothrene Brown NRF;Solanthrene Brown R;Tinon Brown GRF;Tyrian Brown I-R;Vat Brown 3;Vat Brown K;5H-Dinaphtho[2,3-a:2',3'-i]carbazole-5,10,15,17(16H)-tetrone,4,9-dibenzamido- (7CI);Indanthrene Brown R (6CI);Ahcovat Brown AR;Ahcovat Brown AR-BN;Amanthrene Brown R;Benzadone Brown R;C.I. Vat Brown 3;Calcoloid Brown R;Calcoloid Brown RNBC;Caledon Brown R;Carbanthrene Brown ARP;Fenalac Brown VRA Supra Paste;Fenanthren Brown D;Fenanthren Brown R;Indanthren Brown R;Indanthrene Brown RAP;Indanthrene Brown RN;Indanthrene Brown RWP;Leucosol Brown 3RN;Nihonthrene Brown R;Novatic Brown R;NyanthreneBrown R;Palanthrene Brown R;Pernithrene Brown R; |
Vat Brown 3 Specification
The Vat Brown 3 with its cas register number is 131-92-0. It also can be called as Benzamide, N,N'-(10,15,16,17-tetrahydro-5,10,15,17-tetraoxo-5H-dinaphtho(2,3-a:2',3'-i)carbazole-4,9-diyl)bis- and the Systematic name about this chemical is N,N'-(5,10,15,17-tetraoxo-10,15,16,17-tetrahydro-5H-dinaphtho[2,3-a:2',3'-i]carbazole-4,9-diyl)dibenzamide. It belongs to the following product categories, such as Dyes and Pigments, Organics and so on.
Physical properties about Vat Brown 3 are: (1)ACD/LogP: 6.86; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 6.86; (4)ACD/LogD (pH 7.4): 6.86; (5)ACD/BCF (pH 5.5): 95527.58; (6)ACD/BCF (pH 7.4): 95511.74; (7)ACD/KOC (pH 5.5): 127748.32; (8)ACD/KOC (pH 7.4): 127727.14; (9)#H bond acceptors: 9; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 113.83Å2; (13)Index of Refraction: 1.831; (14)Molar Refractivity: 190.35 cm3; (15)Molar Volume: 432.9 cm3; (16)Polarizability: 75.46x10-24cm3; (17)Surface Tension: 88.1 dyne/cm.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccccc1)Nc2cccc9c2C(=O)c8ccc7c6c(c4C(=O)c3c(cccc3)C(=O)c4c(NC(=O)c5ccccc5)c6)nc7c8C9=O
(2)InChI: InChI=1/C42H23N3O6/c46-37-24-14-7-8-15-25(24)38(47)34-33(37)30(44-42(51)22-12-5-2-6-13-22)20-28-23-18-19-27-32(35(23)45-36(28)34)40(49)26-16-9-17-29(31(26)39(27)48)43-41(50)21-10-3-1-4-11-21/h1-20,45H,(H,43,50)(H,44,51)
(3)InChIKey: AAKMSGQPNUGLAZ-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C42H23N3O6/c46-37-24-14-7-8-15-25(24)38(47)34-33(37)30(44-42(51)22-12-5-2-6-13-22)20-28-23-18-19-27-32(35(23)45-36(28)34)40(49)26-16-9-17-29(31(26)39(27)48)43-41(50)21-10-3-1-4-11-21/h1-20,45H,(H,43,50)(H,44,51)
(5)Std. InChIKey: AAKMSGQPNUGLAZ-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 3600mg/kg (3600mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION BEHAVIORAL: FOOD INTAKE (ANIMAL) BEHAVIORAL: AGGRESSION | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(6), Pg. 85, 1987. |
| mouse | LD50 | oral | > 6gm/kg (6000mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(6), Pg. 85, 1987. | |
| rat | LD50 | intraperitoneal | 1410mg/kg (1410mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION BEHAVIORAL: FOOD INTAKE (ANIMAL) BEHAVIORAL: AGGRESSION | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(6), Pg. 85, 1987. |
| rat | LD50 | oral | > 6gm/kg (6000mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(6), Pg. 85, 1987. |
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