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Cas Database |
| Name |
Dibenz[b,e]oxepin-11(6H)-one |
EINECS | 224-820-5 |
| CAS No. | 4504-87-4 | Density | 1.226 g/cm3 |
| PSA | 26.30000 | LogP | 2.81000 |
| Solubility | N/A | Melting Point |
68-70?C |
| Formula | C14H10O2 | Boiling Point | 386.8 °C at 760 mmHg |
| Molecular Weight | 210.232 | Flash Point | 188.4 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
6,11-Dihydrodibenz[b,e]oxepin-11-one;6,11-Dihydrodibenzo[b,e]oxepin-11-one; |
Article Data | 21 |
Dibenz[b,e]oxepin-11(6H)-one Synthetic route
| Conditions | Yield |
|---|---|
| With trifluoromethylsulfonic anhydride; boron trifluoride diethyl etherate In dichloromethane at 40℃; for 2h; | 98% |
| With boron trifluoride diethyl etherate; trifluoroacetic anhydride In dichloromethane at 20℃; for 1h; | 80.7% |
| With boron trifluoride diethyl etherate; trifluoroacetic anhydride In dichloromethane for 1h; Ambient temperature; | 79% |
- 4504-87-4
6,11-dihydrodibenz[b,e]oxepin-11-one
| Conditions | Yield |
|---|---|
| Stage #1: 2-[(2-bromobenzyl)oxy]benzonitrile With n-butyllithium In tetrahydrofuran at -78℃; for 1h; Inert atmosphere; Stage #2: With hydrogenchloride In tetrahydrofuran; water | 74% |
- 4504-87-4
6,11-dihydrodibenz[b,e]oxepin-11-one
| Conditions | Yield |
|---|---|
| Stage #1: C14H10BrNO With n-butyllithium In tetrahydrofuran at -78℃; for 1h; Inert atmosphere; Stage #2: With hydrogenchloride In tetrahydrofuran; water | 73% |
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide for 1h; Heating; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: NaH / dimethylformamide 1.2: 70.8 percent / dimethylformamide; benzene / 24 h / Heating 2.1: 80.7 percent / trifluoroacetic anhydride; boron trifluoride etherate / CH2Cl2 / 1 h / 20 °C View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: NaH / dimethylformamide 1.2: 70.8 percent / dimethylformamide; benzene / 24 h / Heating 2.1: 80.7 percent / trifluoroacetic anhydride; boron trifluoride etherate / CH2Cl2 / 1 h / 20 °C View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 2: P2O5 / ethanol View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 2: P2O5 / ethanol View Scheme | |
| Multi-step reaction with 4 steps 1: sodium ethanolate / ethanol / 6.5 h / Reflux 2: sodium hydroxide; water / ethanol / 1 h / Reflux 3: thionyl chloride / 1 h / Reflux 4: aluminum (III) chloride / dichloromethane / 0.25 h / 0 °C View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 1 h / 200 °C 2: 79 percent / (CF3CO)2O, BF3*Et2O / CH2Cl2 / 1 h / Ambient temperature View Scheme | |
| Multi-step reaction with 2 steps 1: sodium methylate / ethanol / 4 h / 55 °C 2: aluminum (III) chloride / dimethyl sulfoxide / 8 h / 100 °C View Scheme | |
| Multi-step reaction with 2 steps 1: sodium hydride / N,N-dimethyl-formamide; benzene / 24 h / Inert atmosphere; Schlenk technique; Reflux 2: Dichloromethyl methyl ether; iron(II) chloride / dichloromethane / 20 °C / Inert atmosphere; Schlenk technique View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 1 h / 200 °C 2: 79 percent / (CF3CO)2O, BF3*Et2O / CH2Cl2 / 1 h / Ambient temperature View Scheme |
Dibenz[b,e]oxepin-11(6H)-one Specification
The CAS register number of Dibenz[b,e]oxepin-11(6H)-one is 4504-87-4. It also can be called as 6,11-Dihydrodibenzo[b,e]oxepin-11-one and the IUPAC name about this chemical is 6H-benzo[c][1]benzoxepin-11-one. The molecular formula about this chemical is C14H10O2 and the molecular weight is 210.23. It belongs to the following product categories which include Pharmaceutical Intermediates; (Intermediate of Doxopin Hcl) and so on.
Physical properties about Dibenz[b,e]oxepin-11(6H)-one are: (1)ACD/LogP: 3.36; (2)ACD/LogD (pH 5.5): 3.36; (3)ACD/LogD (pH 7.4): 3.36; (4)ACD/BCF (pH 5.5): 209.06; (5)ACD/BCF (pH 7.4): 209.06; (6)ACD/KOC (pH 5.5): 1593.9; (7)ACD/KOC (pH 7.4): 1593.9; (8)#H bond acceptors: 2; (9)Polar Surface Area: 26.3Å2; (10)Index of Refraction: 1.619; (11)Molar Refractivity: 60.14 cm3; (12)Molar Volume: 171.3 cm3; (13)Polarizability: 23.84x10-24cm3; (14)Surface Tension: 47.5 dyne/cm; (15)Enthalpy of Vaporization: 63.58 kJ/mol; (16)Boiling Point: 386.8 °C at 760 mmHg; (17)Vapour Pressure: 3.45E-06 mmHg at 25°C.
Preparation: this chemical can be prepared by 2-phenoxymethyl-benzoic acid. This reaction will need reagent P2O5 and solvent ethanol.
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Uses of Dibenz[b,e]oxepin-11(6H)-one: it can be used to produce 6,11-dihydro-dibenzo[b,e]oxeπn-11-ol. This reaction will need reagent NaBH4. The yield is about 86%.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C1c3c(OCc2c1cccc2)cccc3
(2)InChI: InChI=1/C14H10O2/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h1-8H,9H2
(3)InChIKey: YUSHFLBKQQILNV-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C14H10O2/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h1-8H,9H2
(5)Std. InChIKey: YUSHFLBKQQILNV-UHFFFAOYSA-N
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