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| CAS No.: | 4378-61-4 |
|---|---|
| Name: | Vat Orange 3 |
| Molecular Structure: | |
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| Formula: | C22H8Br2O2 |
| Molecular Weight: | 464.112 |
| Synonyms: | 4,10-Dibromodibenzo[def,mno]chrysene-6,12-dione;Amanthrene Brilliant Orange RK;Brilliant Orange KKh;C.I. 59300;C.I. Pigment Red 168;Caledon Brilliant Orange 6R;Caledon Printing Orange 6R;HelioFast Scarlet EGL;Hostaperm Scarlet GO-T;Indazin Scarlet GL;MayvatBrilliant Orange RK;Monolite Fast Red YS;Nihonthrene Brilliant Orange RK;Pigment Red 168; |
| EINECS: | 224-481-3 |
| Density: | 1.97 g/cm3 |
| Boiling Point: | 689.9 °C at 760 mmHg |
| Flash Point: | 229.6 °C |
| PSA: | 34.14000 |
| LogP: | 5.96300 |
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Specification
The CAS register number of Dibenzo[def,mno]chrysene-6,12-dione,4,10-dibromo- is 4378-61-4. It also can be called as Dibenzo(def,mno)chrysene-6,12-dione, 4,10-dibromo- and the systematic name about this chemical is 4,10-dibromonaphtho[7,8,1,2,3-nopqr]tetraphene-6,12-dione. The molecular formula about this chemical is C22H8Br2O2 and the molecular weight is 464.11.
Physical properties about Dibenzo[def,mno]chrysene-6,12-dione,4,10-dibromo- are: (1)ACD/LogP: 6.86; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.86; (4)ACD/LogD (pH 7.4): 6.86; (5)ACD/BCF (pH 5.5): 96722.92; (6)ACD/BCF (pH 7.4): 96722.92; (7)ACD/KOC (pH 5.5): 128890.5; (8)ACD/KOC (pH 7.4): 128890.5; (9)#H bond acceptors: 2; (10)Polar Surface Area: 34.14Å2; (11)Index of Refraction: 1.882; (12)Molar Refractivity: 108.07 cm3; (13)Molar Volume: 235.5 cm3; (14)Polarizability: 42.84x10-24cm3; (15)Surface Tension: 84.2 dyne/cm; (16)Enthalpy of Vaporization: 101.12 kJ/mol; (17)Boiling Point: 689.9 °C at 760 mmHg; (18)Vapour Pressure: 6.92E-19 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc3cc2C(=O)c1cccc6c1c5c2c4c3cccc4C(=O)c5cc6Br
(2)InChI: InChI=1/C22H8Br2O2/c23-15-7-14-19-17-9(15)3-1-5-11(17)21(25)13-8-16(24)10-4-2-6-12(22(14)26)18(10)20(13)19/h1-8H
(3)InChIKey: HTENFZMEHKCNMD-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C22H8Br2O2/c23-15-7-14-19-17-9(15)3-1-5-11(17)21(25)13-8-16(24)10-4-2-6-12(22(14)26)18(10)20(13)19/h1-8H
(5)Std. InChIKey: HTENFZMEHKCNMD-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | intraperitoneal | 560mg/kg (560mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION BEHAVIORAL: EXCITEMENT BEHAVIORAL: FOOD INTAKE (ANIMAL) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(6), Pg. 85, 1987. |