1'-Hydroxyestragole

Base Information

• Chemical Name: 1'-Hydroxyestragole
• CAS No.: 51410-44-7
• Molecular Formula: C10H12 O2
• Molecular Weight: 164.204
• Hs Code.: 2909499000
• European Community (EC) Number: 825-262-0
• DSSTox Substance ID: DTXSID6020723
• Nikkaji Number: J66.016G
• Wikidata: Q63088225
• ChEMBL ID: CHEMBL181994
• Mol file: 51410-44-7.mol

Synonyms:1'-hydroxyestragole

Chemical Property of 1'-Hydroxyestragole

Chemical Property:

• Vapor Pressure: 0.0022mmHg at 25°C
• Refractive Index: 1.5190 (estimate)
• Boiling Point: 277.2°Cat760mmHg
• Flash Point: 119.6°C
• PSA: 29.46000
• Density: 1.051g/cm³
• LogP: 1.91460
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 164.083729621
• Heavy Atom Count: 12
• Complexity: 137

Purity/Quality:

99% ^*data from raw suppliers

1'-HYDROXYESTRAGOLE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)C(C=C)O

Technology Process of 1'-Hydroxyestragole

There total 29 articles about 1'-Hydroxyestragole 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: 100.0%

vinyl magnesium bromide (1826-67-1) + 4-methoxy-benzaldehyde (123-11-5) → 1-(4-methoxylphenyl)-2-propen-1-ol (51410-44-7)

Guidance literature:

In tetrahydrofuran; hexane; at 0 ℃; for 2h; Inert atmosphere;

DOI:10.1002/hlca.201400143

Reference yield: 99.0%

vinylmagnesium chloride (3536-96-7) + 4-methoxy-benzaldehyde (123-11-5) → 1-(4-methoxylphenyl)-2-propen-1-ol (51410-44-7)

Guidance literature:

In tetrahydrofuran; at 23 ℃;

DOI:10.1016/S0040-4020(01)01233-9

Reference yield: 98.0%

4-methoxy-benzaldehyde (123-11-5) → 1-(4-methoxylphenyl)-2-propen-1-ol (51410-44-7)

Guidance literature:

4-methoxy-benzaldehyde; vinylmagnesium halide; In tetrahydrofuran; at 0 - 20 ℃; Inert atmosphere;

With water; ammonium chloride; In tetrahydrofuran; at 20 ℃;

DOI:10.1016/j.tet.2008.09.095

upstream raw materials:

4-methoxyphenyl magnesium bromide

acrolein

vinyllithium

4-methoxy-benzaldehyde

Downstream raw materials:

C₁₃H₁₅BrO₂

4-Methoxypropiophenone

1-(4-fluorophenyl)propan-1-one

ethyl 2-benzoyl-5-(4-methoxyphenyl)-5-oxopentanoate

Refernces

• 1、 Hou, Jinsong,Yang, Gaosheng,Chai, Zhuo. "Lanthanide-Catalyzed Tandem Addition of Amines to Cyanoalkenes: Synthesis of Cyclic Amidines". supporting information. p. 453 - 463. Retrieved 2022/01/04.
• 2、 Lu, Jiamin,Xu, Ruigang,Zeng, Haixia,Zhong, Guofu,Wang, Meifang,Ni, Zhigang,Zeng, Xiaofei. "Synthesis of C5-allylindoles through an iridium-catalyzed asymmetric allylic substitution/oxidation reaction sequence of N-alkyl indolines". supporting information. p. 3426 - 3431. Retrieved 2021/05/07.