Methyl 4-(3-hydroxyprop-1-ynyl)benzoate

Base Information

• Chemical Name: Methyl 4-(3-hydroxyprop-1-ynyl)benzoate
• CAS No.: 61266-36-2
• Molecular Formula: C11H10O3
• Molecular Weight: 190.199
• Hs Code.: 2918199090
• DSSTox Substance ID: DTXSID40403410
• Nikkaji Number: J2.805.307J
• Mol file: 61266-36-2.mol

Synonyms:61266-36-2;methyl 4-(3-hydroxyprop-1-ynyl)benzoate;methyl 4-(3-hydroxyprop-1-yn-1-yl)benzoate;4-(3-Hydroxy-prop-1-ynyl)-benzoic acid methyl ester;SCHEMBL4990465;DTXSID40403410;QFLBWNWKBXCHKS-UHFFFAOYSA-N;MFCD00168848;Methyl 4-(3-hydroxypropynyl)benzoate;AKOS004117922;PS-5919;methyl 4-(3-hydroxy-1-propinyl)benzoate;methyl4-(3-hydroxyprop-1-yn-1-yl)benzoate;C75867;EN300-7359753;A913485;4-(3-hydroxy-prop-1-ynyl)-benzoic acid m ethyl ester;4-(3-HYDROXY-PROP-1-YNYL)-BENZOICACIDMETHYLESTER;Z1201619478

Chemical Property of Methyl 4-(3-hydroxyprop-1-ynyl)benzoate

Chemical Property:

• Boiling Point: 324.9±27.0 °C(Predicted)
• PKA: 13.06±0.10(Predicted)
• PSA: 46.53000
• Density: 1.21±0.1 g/cm3(Predicted)
• LogP: 0.81700
• Storage Temp.: 2-8°C
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 190.062994177
• Heavy Atom Count: 14
• Complexity: 250

Purity/Quality:

97% ^*data from raw suppliers

Methyl4-(3-hydroxyprop-1-ynyl)benzoate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=C(C=C1)C#CCO

Technology Process of Methyl 4-(3-hydroxyprop-1-ynyl)benzoate

There total 10 articles about Methyl 4-(3-hydroxyprop-1-ynyl)benzoate 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: 98.0%

methyl 4-iodobenzoate (619-44-3) + propargyl alcohol (107-19-7) → methyl 4-(3-hydroxypropynyl)benzoate (61266-36-2)

Guidance literature:

With copper(l) iodide; iodophenylbis(triphenylphosphine)palladium; triethylamine; In chloroform; at 50 ℃; for 0.25h;

DOI:10.1007/BF00956520

Reference yield: 92.0%

→ methyl 4-(3-hydroxypropynyl)benzoate (61266-36-2)

Guidance literature:

Reference yield: 83.0%

bis(triphenylphosphine)palladium(II) dichloride + methyl 4-iodobenzoate (619-44-3) + propargyl alcohol (107-19-7) → methyl 4-(3-hydroxypropynyl)benzoate (61266-36-2)

Guidance literature:

With copper(I) iodide; In water; diethylamine;

upstream raw materials:

4-methoxycarbonylphenyl bromide

propargyl alcohol

methyl 4-iodobenzoate

allyl alcohol

Downstream raw materials:

4-ethynylbenzoic acid methyl ester

4-(3-hydroxy-propyl)-benzoic acid methyl ester

4-(3-oxo-1-propyn-1-yl)-benzoic acid methyl ester

4-(3-bromo-propyl)-benzoic acid methyl ester