Dibenzosuberone

Reported in EPA TSCA Inventory.

The Dibenzosuberone, with the CAS registry number 1210-35-1 and EINECS registry number 214-912-3, has the systematic name of 10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one. It is a kind of clear yellow liquid or low melting solid, and belongs to the following product categories: Pharmaceutical Intermediates; Functional Materials; Photopolymerization Initiators. And the molecular formula of the chemical is C₁₅H₁₂O.

The physical properties of Dibenzosuberone are as followings: (1)ACD/LogP: 4.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.45; (4)ACD/LogD (pH 7.4): 4.45; (5)ACD/BCF (pH 5.5): 1426.24; (6)ACD/BCF (pH 7.4): 1426.24; (7)ACD/KOC (pH 5.5): 6300.42; (8)ACD/KOC (pH 7.4): 6300.42; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.07 Ų; (13)Index of Refraction: 1.617; (14)Molar Refractivity: 63.14 cm³; (15)Molar Volume: 180.3 cm³; (16)Polarizability: 25.03×10^-24cm³; (17)Surface Tension: 46 dyne/cm; (18)Density: 1.155 g/cm³; (19)Flash Point: 158.3 °C; (20)Enthalpy of Vaporization: 62.62 kJ/mol; (21)Boiling Point: 378.3 °C at 760 mmHg; (22)Vapour Pressure: 6.35E-06 mmHg at 25°C.  

Preparation and uses of Dibenzosuberone: It can be obtained by the cyclization of O-β-phenylethyl benzoate. And it is a kind of intermediate, and always used in the synthesis of amitriptyline.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Avoid contact with skin and eyes; Wear suitable protective clothing, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.  

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2c1c(cccc1)CCc3c2cccc3
(2)InChI: InChI=1/C15H12O/c16-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-8H,9-10H2
(3)InChIKey: BMVWCPGVLSILMU-UHFFFAOYAF

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	1800uL/kg (1.8mL/kg)	SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE BEHAVIORAL: ATAXIA BEHAVIORAL: COMA	Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 186, 1992.