Phenol, p-(7-(allyloxy)-11-ethyldibenz(b,f)oxepin-10-yl)-

Base Information

• Chemical Name: Phenol, p-(7-(allyloxy)-11-ethyldibenz(b,f)oxepin-10-yl)-
• CAS No.: 85850-85-7
• Molecular Formula: C₂₅H₂₂O₃
• Molecular Weight: 370.448
• Hs Code.: 2932999099
• UNII: NIA9EXL6TJ
• DSSTox Substance ID: DTXSID30235121
• Nikkaji Number: J69.598J
• ChEMBL ID: CHEMBL14744
• Mol file: 85850-85-7.mol

Synonyms:NIA9EXL6TJ;BRN 5621661;Phenol, p-(7-(allyloxy)-11-ethyldibenz(b,f)oxepin-10-yl)-;85850-85-7;UNII-NIA9EXL6TJ;p-(7-(Allyloxy)-11-ethyldibenz(b,f)oxepin-10-yl)phenol;3-(Allyloxy)-10-ethyl-11-(4-hydroxyphenyl)dibenzo(b,f)oxepin;CHEMBL14744;DTXSID30235121;LS-103862;4-(7-Allyloxy-11-ethyldibenz[b,f]oxepin-10-yl)phenol;4-(11-ETHYL-7-(2-PROPEN-1-YLOXY)DIBENZ(B,F)OXEPIN-10-YL)PHENOL;PHENOL, 4-(11-ETHYL-7-(2-PROPEN-1-YLOXY)DIBENZ(B,F)OXEPIN-10-YL)-

Chemical Property of Phenol, p-(7-(allyloxy)-11-ethyldibenz(b,f)oxepin-10-yl)-

Chemical Property:

• Vapor Pressure: 7.68E-12mmHg at 25°C
• Melting Point: 134-135 °C(Solv: cyclohexane (110-82-7))
• Boiling Point: 529.8°C at 760 mmHg
• PKA: 10.03±0.30(Predicted)
• Flash Point: 274.2°C
• PSA: 38.69000
• Density: 1.17g/cm³
• LogP: 6.43180
• XLogP3: 5.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 370.15689456
• Heavy Atom Count: 28
• Complexity: 560

Purity/Quality:

3-(ALLYLOXY)-10-ETHYL-11-(4-HYDROXYPHENYL)DIBENZO(B,F)OXEPIN 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCC1=C(C2=C(C=C(C=C2)OCC=C)OC3=CC=CC=C31)C4=CC=C(C=C4)O

Technology Process of Phenol, p-(7-(allyloxy)-11-ethyldibenz(b,f)oxepin-10-yl)-

There total 11 articles about Phenol, p-(7-(allyloxy)-11-ethyldibenz(b,f)oxepin-10-yl)- which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

7-Allyloxy-11-ethyl-10-[4-(tetrahydro-pyran-2-yloxy)-phenyl]-10,11-dihydro-dibenzo[b,f]oxepin-10-ol (819060-13-4) → 3-(allyloxy)-10-ethyl-11-(4-hydroxyphenyl)dibenzo[b,f]oxepin (85850-85-7)

Guidance literature:

With hydrogenchloride; In ethanol; for 1h; Yield given; Heating;

DOI:10.1021/jm00362a009

Reference yield:

4-(tetrahydropyran-2'-yloxy)-1-bromobenzene (36603-49-3) → 3-(allyloxy)-10-ethyl-11-(4-hydroxyphenyl)dibenzo[b,f]oxepin (85850-85-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) BuLi / 1.) THF, -70 deg C, 1 h, 2.) THF, RT, 18 h

2: conc. HCl / ethanol / 1 h / Heating

With hydrogenchloride; n-butyllithium; In ethanol;

DOI:10.1021/jm00362a009

Reference yield:

2-carboxy-5'-methoxy-diphenyl ether (21905-75-9) → 3-(allyloxy)-10-ethyl-11-(4-hydroxyphenyl)dibenzo[b,f]oxepin (85850-85-7)

Guidance literature:

Multi-step reaction with 10 steps

1: 97 percent / LiAlH₄ / diethyl ether; tetrahydrofuran / 4 h / Heating

2: thionyl chloride / toluene / 1 h / 80 °C

3: ethanol; H₂O / 12 h / Heating

4: 76 percent / aq. KOH / ethanol / 3 h / Heating

5: 83 percent / polyphosphoric acid / toluene / 4 h / Heating

6: 95 percent / tetrabutylammonium hydrogen sulfate, aq. NaOH / CH₂Cl₂ / 0.5 h

7: 58 percent / pyridine hydrochloride / 0.5 h / 210 °C

8: 90 percent / K₂CO₃ / acetone / 3 h / Heating

9: 1.) BuLi / 1.) THF, -70 deg C, 1 h, 2.) THF, RT, 18 h

10: conc. HCl / ethanol / 1 h / Heating

With hydrogenchloride; potassium hydroxide; sodium hydroxide; lithium aluminium tetrahydride; n-butyllithium; thionyl chloride; PPA; tetra(n-butyl)ammonium hydrogensulfate; pyridine hydrochloride; potassium carbonate; In tetrahydrofuran; diethyl ether; ethanol; dichloromethane; water; acetone; toluene;

DOI:10.1021/jm00362a009

upstream raw materials:

7-Allyloxy-11-ethyl-10-[4-(tetrahydro-pyran-2-yloxy)-phenyl]-10,11-dihydro-dibenzo[b,f]oxepin-10-ol

4-(tetrahydropyran-2'-yloxy)-1-bromobenzene

2-carboxy-5'-methoxy-diphenyl ether

2-(3-methoxyphenoxy)benzyl chloride

Downstream raw materials:

3-[10-Ethyl-11-(4-hydroxy-phenyl)-dibenzo[b,f]oxepin-3-yloxy]-propane-1,2-diol