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CAS No.: | 1210-35-1 |
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Name: | Dibenzosuberone |
Article Data: | 65 |
Molecular Structure: | |
Formula: | C15H12O |
Molecular Weight: | 208.26 |
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; |
EINECS: | 214-912-3 |
Density: | 1.155 g/cm3 |
Melting Point: | 32-34 °C(lit.) |
Boiling Point: | 378.3 °C at 760 mmHg |
Flash Point: | 158.3 °C |
Solubility: | Insoluble |
Appearance: | Clear yellow liquid or low melting solid |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 24/25-36-26 |
PSA: | 17.07000 |
LogP: | 3.01620 |
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 |
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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. |