3-Prop-2-ynyloxy-benzaldehyde

Base Information

• Chemical Name: 3-Prop-2-ynyloxy-benzaldehyde
• CAS No.: 5651-87-6
• Molecular Formula: C10H8O2
• Molecular Weight: 160.172
• Hs Code.: 2912499000
• DSSTox Substance ID: DTXSID60390292
• Nikkaji Number: J1.084.256E
• Wikidata: Q82186864
• Mol file: 5651-87-6.mol

Synonyms:5651-87-6;3-Prop-2-ynyloxy-benzaldehyde;3-(prop-2-yn-1-yloxy)benzaldehyde;3-prop-2-ynoxybenzaldehyde;3-(Propargyloxy)benzaldehyde;3-Propargyloxybenzaldehyde;3-(prop-2-ynyloxy)benzaldehyde;SCHEMBL3523795;DTXSID60390292;CYAQTWGCPCRKJT-UHFFFAOYSA-N;3-(2-Propyn-1-yloxy)benzaldehyde;MFCD05625818;AKOS000167117;AS-40750;EN300-118446;3-(Prop-2-yn-1-yloxy)benzaldehyde, AldrichCPR;Z54474020

Chemical Property of 3-Prop-2-ynyloxy-benzaldehyde

Chemical Property:

• Vapor Pressure: 0.00271mmHg at 25°C
• Boiling Point: 286oC at 760 mmHg
• Flash Point: 132.3oC
• PSA: 26.30000
• Density: 1.128g/cm3
• LogP: 1.51110
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 160.052429494
• Heavy Atom Count: 12
• Complexity: 189

Purity/Quality:

97% ^*data from raw suppliers

3-(Propargyloxy)benzaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36-43
• Safety Statements: 26-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C#CCOC1=CC=CC(=C1)C=O

Technology Process of 3-Prop-2-ynyloxy-benzaldehyde

There total 4 articles about 3-Prop-2-ynyloxy-benzaldehyde 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%

meta-hydroxybenzaldehyde (100-83-4) + propargyl bromide (106-96-7) → 3-(propargyloxy)benzaldehyde (5651-87-6)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; toluene; at 25 ℃; for 16h;

DOI:10.1016/j.bmcl.2009.12.062

Reference yield: 83.0%

3-(prop-2-yn-1-yloxy)benzoic acid (85607-73-4) → 3-(propargyloxy)benzaldehyde (5651-87-6)

Guidance literature:

With dipotassium hydrogenphosphate; fac-tris(2-phenylpyridinato-N,C₂')iridium(III); tris-(trimethylsilyl)silane; dimethyl dicarbonate; In acetonitrile; at 20 ℃; for 6h; Schlenk technique; Inert atmosphere; Sealed tube; Irradiation;

DOI:10.1039/c7cc05570f

Reference yield: 78.0%

(3-(prop-2-yn-1-yloxy)phenyl)methanol (34905-03-8) → 3-(propargyloxy)benzaldehyde (5651-87-6)

Guidance literature:

With C₆H₄MoNO₇^(1-)*C₁₉H₄₂N⁽¹⁺⁾; oxygen; In water; at 100 ℃; for 18h; chemoselective reaction; Green chemistry;

DOI:10.1016/j.jcat.2019.06.013

upstream raw materials:

meta-hydroxybenzaldehyde

propargyl bromide

3-(prop-2-yn-1-yloxy)benzoic acid

(3-(prop-2-yn-1-yloxy)phenyl)methanol

Downstream raw materials:

(3-(prop-2-yn-1-yloxy)phenyl)methanol

meta-hydroxybenzaldehyde

3-allyloxy-benzaldehyde

2-Methyl-benzofuran-6-carbaldehyde