CAS No.4378-61-4,Vat Orange 3 Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	4378-61-4
Name:	Vat Orange 3

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 C₂₂H₈Br₂O₂and 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.