1-Ethynyl-3,5-dimethoxybenzene

Base Information

• Chemical Name: 1-Ethynyl-3,5-dimethoxybenzene
• CAS No.: 171290-52-1
• Molecular Formula: C10H10O2
• Molecular Weight: 162.188
• Hs Code.: 2909309090
• European Community (EC) Number: 626-845-0
• DSSTox Substance ID: DTXSID70405341
• Nikkaji Number: J771.923J
• Wikidata: Q72468236
• Mol file: 171290-52-1.mol

Synonyms:171290-52-1;1-Ethynyl-3,5-dimethoxybenzene;3,5-Dimethoxyphenylacetylene;3,5-Dimethoxyphenyl acetylene;Benzene, 1-ethynyl-3,5-dimethoxy-;1-Ethylnyl-3,5-dimethoxybenzene;1-ETHYNYL-3 5-DIMETHOXYBENZENE 98;1-ETHYNYL-3,5-DIMETHOXYBENZENE;1-ethynyl-3,5-dimethoxy-benzene;Benzene,1-ethynyl-3,5-dimethoxy-;MFCD03839985;3,5-dimethoxyethynylbenzene;3.5-dimethoxyphenylacetylene;SCHEMBL711441;1-ethynyl 3,5-dimethoxybenzene;DTXSID70405341;HUSBBWQIJMRKLI-UHFFFAOYSA-N;1-Ethynyl-3,5-(dimethoxy)benzene;BCP10916;AKOS005067753;AB92248;AM84602;CS-W005480;AS-18157;SY050709;E1175;FT-0652046;1-Ethynyl-3,5-dimethoxybenzene, 98% (CP);EN300-1867071;Q-102454

Chemical Property of 1-Ethynyl-3,5-dimethoxybenzene

Chemical Property:

• Vapor Pressure: 0.0162mmHg at 25°C
• Melting Point: 44-48 °C(lit.)
• Refractive Index: 1.522
• Boiling Point: 264.066 °C at 760 mmHg
• Flash Point: 107.34 °C
• PSA: 18.46000
• Density: 1.064 g/cm³
• LogP: 1.68510
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 162.068079557
• Heavy Atom Count: 12
• Complexity: 168

Purity/Quality:

98%, ^*data from raw suppliers

3,5-Dimethoxyphenylacetylene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 36-42/43
• Safety Statements: 22-26-36/37-45

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: COC1=CC(=CC(=C1)C#C)OC

Technology Process of 1-Ethynyl-3,5-dimethoxybenzene

There total 15 articles about 1-Ethynyl-3,5-dimethoxybenzene 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%

1-(3,5-dimethoxyphenyl)-2-(trimethylsilyl)acetylene (400608-30-2) → 1-Ethynyl-3,5-dimethoxy-benzene (171290-52-1)

Guidance literature:

With tetrabutyl ammonium fluoride; In tetrahydrofuran; for 0.0833333h;

DOI:10.1021/ja031506v

Reference yield: 94.0%

3,5-dimethoxy-β,β-dibromostyrene (205746-51-6) → 1-Ethynyl-3,5-dimethoxy-benzene (171290-52-1)

Guidance literature:

With n-butyllithium; for 10h;

DOI:10.1016/j.tetlet.2009.02.067

Reference yield: 85.0%

2-methyl-4-(3,5-dimethoxyphenyl)-3-butyn-2-ol (171290-51-0) → 1-Ethynyl-3,5-dimethoxy-benzene (171290-52-1)

Guidance literature:

With potassium hydroxide; In toluene; at 65 ℃; for 24h;

DOI:10.1002/ejoc.201801242

upstream raw materials:

2-methyl-4-(3,5-dimethoxyphenyl)-3-butyn-2-ol

1-(3,5-dimethoxyphenyl)ethan-1-one

1-(3,5-dimethoxyphenyl)-2-(trimethylsilyl)acetylene

1-iodo-3,5-dimethoxybenzene

Downstream raw materials:

4-(3,5-dimethoxy-phenylethynyl)-benzoic acid ethyl ester

cis-1,6-bis(3,5-dimethoxyphenyl)-hex-1,5-diyne-3-ene

C₂₀H₂₇N₃O₂

C₂₀H₂₇N₃O₂

Refernces

• 1、 Trefzger, Ozildéia S.,Barbosa, Natália V.,Scapolatempo, Renata L.,das Neves, Amarith R.,Ortale, Maria L. F. S.,Carvalho, Diego B.,Honorato, Ant?nio M.,Fragoso, Mariana R.,Shuiguemoto, Cristiane Y. K.,Perdomo, Renata T.,Matos, Maria F. C.,Chang, Marilene R.,Arruda, Carla C. P.,Baroni, Adriano C. M.. "Design, synthesis, antileishmanial, and antifungal biological evaluation of novel 3,5-disubstituted isoxazole compounds based on 5-nitrofuran scaffolds". . . Retrieved 2019/12/27.
• 2、 -. "ALKYNYL-SUBSTITUTED HETEROCYCLIC COMPOUND, PREPARATION METHOD THEREFOR AND MEDICAL USE THEREOF". Paragraph 0103; 0108. . Retrieved 2019/07/23.