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Dibenzosuberone

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Name

Dibenzosuberone

EINECS 214-912-3
CAS No. 1210-35-1 Density 1.155 g/cm3
PSA 17.07000 LogP 3.01620
Solubility Insoluble Melting Point 32-34 °C(lit.)
Formula C15H12O Boiling Point 378.3 °C at 760 mmHg
Molecular Weight 208.26 Flash Point 158.3 °C
Transport Information N/A Appearance Clear yellow liquid or low melting solid
Safety 24/25-36-26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 1210-35-1 (Dibenzosuberone) Hazard Symbols IrritantXi
Synonyms

10,11-Dihydro-5H-dibenzo[a,d]cycloheptan-5-one;10,11-Dihydro-5H-dibenzo[a,d]cycloheptatrien-5-one;10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-one;10,11-Dihydrodibenzo[a,d]cyclohepten-5-one;2,3:6,7-Dibenzosuberone;Dibenzo[a,d]cyclohepta[1,4]dien-5-one;Dibenzo[a,d]cycloheptadien-5-one;Dibenzocycloheptenone;Dibenzosuberan-5-one;NSC 49727;

Article Data 65

Dibenzosuberone Consensus Reports

Reported in EPA TSCA Inventory.

Dibenzosuberone Specification

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 Å2; (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.

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