2-(Cyanomethyl)-4,5-dimethoxybenzoic acid

Base Information

Chemical Name:2-(Cyanomethyl)-4,5-dimethoxybenzoic acid
CAS No.:76254-26-7
Molecular Formula:C₁₁H₁₁NO₄
Molecular Weight:221.213
Hs Code.:
DSSTox Substance ID:DTXSID301271930

Synonyms:2-(cyanomethyl)-4,5-dimethoxybenzoic acid;76254-26-7;SCHEMBL3972062;FDMVMXNAMAGPMS-UHFFFAOYSA-N;DTXSID301271930;2-cyanomethyl-4,5-dimethoxy-benzoic acid

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Chemical Property of 2-(Cyanomethyl)-4,5-dimethoxybenzoic acid

Chemical Property:

XLogP3:1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:4
Exact Mass:221.06880783
Heavy Atom Count:16
Complexity:296

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

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

Technology Process of 2-(Cyanomethyl)-4,5-dimethoxybenzoic acid

There total 5 articles about 2-(Cyanomethyl)-4,5-dimethoxybenzoic acid 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: 86.0%

: 2107-85-9
5,6-dimethoxy-indan-1,2-dione-2-oxime

: 76254-26-7
2-(cyanomethyl)-4,5-dimethoxybenzoic acid

Guidance literature:: 5,6-dimethoxy-indan-1,2-dione-2-oxime; With p-toluenesulfonyl chloride; sodium hydroxide; In water; at 50 - 80 ℃; for 0.25h;

With hydrogenchloride; In water; pH=3 - 4;

Reference yield:

: 76254-26-7
2-(cyanomethyl)-4,5-dimethoxybenzoic acid

Guidance literature:: With diethyl ether; phosphorus pentachloride;

Reference yield:

: 2107-69-9
5,6-dimethoxy-1-indanone

: 76254-26-7
2-(cyanomethyl)-4,5-dimethoxybenzoic acid

Guidance literature:: Multi-step reaction with 2 steps

1.1: hydrogenchloride; n-Butyl nitrite / water; methanol / 2.5 h / 40 °C

2.1: sodium hydroxide; p-toluenesulfonyl chloride / water / 0.25 h / 50 - 80 °C

2.2: pH 3 - 4

With hydrogenchloride; n-Butyl nitrite; p-toluenesulfonyl chloride; sodium hydroxide; In methanol; water;