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Cas Database |
| Name |
5-Dibenzosuberenone |
EINECS | 218-737-3 |
| CAS No. | 2222-33-5 | Density | 1.188 g/cm3 |
| PSA | 17.07000 | LogP | 3.35320 |
| Solubility | Soluble in chloroform, ethyl acetate. Insoluble in water. | Melting Point |
87-88 °C(lit.) |
| Formula | C15H10O | Boiling Point | 363.9 °C at 760 mmHg |
| Molecular Weight | 206.244 | Flash Point | 160.2 °C |
| Transport Information | N/A | Appearance | white to pale yellow or beige crystalline powder |
| Safety | 24/25-36-26 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
2,3:6,7-Dibenzotropone;5H-Dibenzo[a,d]cycloheptenone;Dibenzo[a,d]cyclohepten-5-one;Dibenzosuberenone;NSC 86151;dibenzo[a,b]cyclohepten-5-one; |
Article Data | 64 |
5-Dibenzosuberenone Synthetic route
- 39654-52-9
trans-10,11-dibromo-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-one
- 2222-33-5
dibenzosuberenon
| Conditions | Yield |
|---|---|
| With sodium selenite; rac-cysteine In tetrahydrofuran; water at 0℃; for 0.0833333h; | 99% |
| With dimethyl sulfoxide at 75℃; for 2h; | 98% |
| With hydrogenchloride; samarium In tetrahydrofuran for 0.166667h; Ambient temperature; | 96% |
- 57295-97-3
10,11-dibromo[(10,11-dihydro-5H-dibenzo[a,d]cyclohept-5-one)]
- 2222-33-5
dibenzosuberenon
| Conditions | Yield |
|---|---|
| With N,N,N,N,-tetramethylethylenediamine; sexithiophene In N,N-dimethyl-formamide for 1h; Inert atmosphere; Irradiation; | 99% |
| With sodium hydride; 2,8,9-trimethyl-2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecane hydro-chloride In [D3]acetonitrile for 2h; | 92% |
- 10354-00-4
5H-dibenzo[a,d]cyclohepten-5-ol
- 2222-33-5
dibenzosuberenon
| Conditions | Yield |
|---|---|
| With Merrifield's resin-bound N-aminoimidazolium chlorochromate In dichloromethane for 2.5h; Heating; | 95% |
| With tert.-butylhydroperoxide In water at 100℃; for 24h; | 91% |
| Stage #1: 5H-dibenzo[a,d]cyclohepten-5-ol With 7,7-dichlorocyclohepta-1,3,5-triene In dichloromethane; dimethyl sulfoxide at -30℃; for 0.333333h; Swern Oxidation; Inert atmosphere; Stage #2: With triethylamine In dichloromethane; dimethyl sulfoxide at -30 - 20℃; for 0.333333h; Swern Oxidation; Inert atmosphere; | 88% |
- 39654-52-9, 57295-97-3, 123835-95-0
trans-10,11-dibromodibenzosuberenone
- 2222-33-5
dibenzosuberenon
| Conditions | Yield |
|---|---|
| With indium; niobium pentachloride In tetrahydrofuran at 20℃; for 0.166667h; Sonication; chemoselective reaction; | 95% |
| With indium; cobalt(II) chloride hexahydrate In methanol at 20℃; for 1h; | 94% |
| With gallium; bis(cyclopentadienyl)titanium dichloride In tetrahydrofuran at 20℃; for 0.416667h; Inert atmosphere; Ultrasonic irradiation; chemoselective reaction; | 92% |
| Conditions | Yield |
|---|---|
| With dimethylboron bromide In dichloromethane; 1,2-dichloro-ethane at -78℃; for 1h; | 93% |
| With dimethylboron bromide; sodium hydrogencarbonate 1) CH2Cl2, -78 deg C, 1h, 2) THF, 5 min; Yield given. Multistep reaction; |
- 101023-29-4
5-(3,3-diphenyl-2,3-dihydro-2-oxoindol-1-yl)dibenzocyclohepten-1-yl diphenylethanoate
- 2222-33-5
dibenzosuberenon
| Conditions | Yield |
|---|---|
| With hydrogenchloride; water In acetic acid for 1h; Heating; | 83% |
| Conditions | Yield |
|---|---|
| With indium; indium chloride In water; tert-butyl alcohol at 84℃; for 6h; | 81% |
- 16203-85-3
5-Allyl-dibenzo-cyclohepten-5-ol
B
- 17044-52-9
9.18-Dioxo-4b.4c.9.13b.13c.18-hexahydro-tetrabenzocyclobutadicyclohepten
C
- 2222-33-5
dibenzosuberenon
| Conditions | Yield |
|---|---|
| In ethyl acetate at 20℃; for 2h; Inert atmosphere; Photolysis; | A 81% B 6% C 8% |
- 55090-29-4
5-phenyl-5H-dibenzocyclohepten-5-ol
- 2222-33-5
dibenzosuberenon
| Conditions | Yield |
|---|---|
| With sulfuric acid; dihydrogen peroxide; acetic acid for 4h; Ambient temperature; | 79% |
- 35066-77-4
5-<(5H-dibenzocyclohepten-5-yl)oxy>-5H-dibenzocycloheptene
A
- 256-81-5
suberene
B
- 2222-33-5
dibenzosuberenon
| Conditions | Yield |
|---|---|
| With iodine In neat (no solvent) at 85℃; | A 73% B 79% |
5-Dibenzosuberenone Specification
The Dibenzosuberenone, with the CAS registry number 2222-33-5 and EINECS registry number 218-737-3, has the systematic name of 5H-dibenzo[a,d][7]annulen-5-one. It is a kind of white to pale yellow or beige crystalline powder, and belongs to the following product categories: Pharmaceutical Intermediates; API intermediates; intermediate of cyclobenzaprine, cyproheptadine; Others chemical reagents. And the molecular formula of the chemical is C15H10O. What's more, it is always used as intermediate of cyproheptadin hydrochloride.
The physical properties of Dibenzosuberenone are as followings: (1)ACD/LogP: 2.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.49; (4)ACD/LogD (pH 7.4): 2.49; (5)ACD/BCF (pH 5.5): 46.17; (6)ACD/BCF (pH 7.4): 46.17; (7)ACD/KOC (pH 5.5): 540.7; (8)ACD/KOC (pH 7.4): 540.7; (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: 1.642; (14)Molar Refractivity: 62.75 cm3; (15)Molar Volume: 173.6 cm3; (16)Polarizability: 24.87×10-24cm3; (17)Surface Tension: 48.1 dyne/cm; (18)Density: 1.188 g/cm3; (19)Flash Point: 160.2 °C; (20)Enthalpy of Vaporization: 61 kJ/mol; (21)Boiling Point: 363.9 °C at 760 mmHg; (22)Vapour Pressure: 1.75E-05 mmHg at 25°C.
Uses of Dibenzosuberenone: It can react with bromoacetic acid ethyl ester to produce Aethyl-(5-hydroxy-5H-dibenzo[a.d]cyclohepten-5-yl)-acetat. This reaction will need reagent zinc, and the menstruum benzene. The reaction time is 4 hours with heating, and the yield is about 82%.
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=C3c1ccccc1\C=C/c2c3cccc2
(2)InChI: InChI=1/C15H10O/c16-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-10H
(3)InChIKey: SNVTZAIYUGUKNI-UHFFFAOYAC
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 180mg/kg (180mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02244, |
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