CAS No.4504-87-4,Dibenz[b,e]oxepin-11(6H)-one Suppliers

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Basic Information

Molecular Structure:
CAS No.:	4504-87-4
Name:	Dibenz[b,e]oxepin-11(6H)-one
Article Data:	21

Formula:	C₁₄H₁₀O₂
Molecular Weight:	210.232
Synonyms:	6,11-Dihydrodibenz[b,e]oxepin-11-one;6,11-Dihydrodibenzo[b,e]oxepin-11-one;
EINECS:	224-820-5
Density:	1.226 g/cm³
Melting Point:	68-70?C
Boiling Point:	386.8 °C at 760 mmHg
Flash Point:	188.4 °C
PSA:	26.30000
LogP:	2.81000

Synthetic route

: 724-98-1
2-(phenoxymethyl)benzoic acid

: 4504-87-4
6,11-dihydrodibenz[b,e]oxepin-11-one

Conditions

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%

: 2-((2-bromobenzyl)oxy)benzonitrile

: 4504-87-4
6,11-dihydrodibenz[b,e]oxepin-11-one

Conditions

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%

: C14H10BrNO

: 4504-87-4
6,11-dihydrodibenz[b,e]oxepin-11-one

Conditions

Conditions	Yield
Stage #1: C14H10BrNO With n-butyllithium In tetrahydrofuran at -78℃; for 1h; Inert atmosphere; Stage #2: With hydrogenchloride In tetrahydrofuran; water	73%

: 1229-29-4
doxepin hydrochloride

: 4504-87-4
6,11-dihydrodibenz[b,e]oxepin-11-one

Conditions

Conditions	Yield
With dihydrogen peroxide for 1h; Heating;

: 87-41-2
2-benzofuran-1(3H)-one

<4-oxy-phthalic acid >-anhydride: <4-oxy-phthalic acid >-anhydride

: 4504-87-4
6,11-dihydrodibenz[b,e]oxepin-11-one

Conditions

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

: 108-95-2
phenol

2-chlorobenzylhalide: 2-chlorobenzylhalide

: 4504-87-4
6,11-dihydrodibenz[b,e]oxepin-11-one

Conditions

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

: 139-02-6
sodium phenoxide

monochloroacetate sodium: monochloroacetate sodium

: 4504-87-4
6,11-dihydrodibenz[b,e]oxepin-11-one

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 2: P2O5 / ethanol View Scheme

: 7115-91-5
2-ethoxycarbonylbenzyl bromide

: 4504-87-4
6,11-dihydrodibenz[b,e]oxepin-11-one

Conditions

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

: 87-41-2
2-benzofuran-1(3H)-one

: 4504-87-4
6,11-dihydrodibenz[b,e]oxepin-11-one

Conditions

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

: 139-02-6
sodium phenoxide

: 4504-87-4
6,11-dihydrodibenz[b,e]oxepin-11-one

Conditions

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

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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 C₁₄H₁₀O₂and 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.

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%.

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