Benzenetriol, methyl-

Base Information

• Chemical Name: Benzenetriol, methyl-
• CAS No.: 3955-29-1
• Molecular Formula: C7H8O3
• Molecular Weight: 140.139
• DSSTox Substance ID: DTXSID40223953
• Nikkaji Number: J116.754E
• Wikidata: Q83102457
• Mol file: 3955-29-1.mol

Synonyms:4-methylbenzene-1,2,3-triol;Benzenetriol, methyl-;4-methylpyrogallol;3955-29-1;73684-67-0;p-Kresoldialkohol;2,3,4-trihydroxy toluene;SCHEMBL106989;DTXSID40223953;AS-56954;D93463;A857227

Chemical Property of Benzenetriol, methyl-

Chemical Property:

• Melting Point: 145-148°C
• PSA: 60.69000
• LogP: 1.11180
• Storage Temp.: Hygroscopic, Refrigerator, under inert atmosphere
• Solubility.: Acetone (Slightly), Methanol (Slightly), Water (Slightly, Sonicated))
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 140.047344113
• Heavy Atom Count: 10
• Complexity: 115

Purity/Quality:

95% ^*data from raw suppliers

4-Methylpyrogallol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=C(C=C1)O)O)O
• Uses: 4-Methylpyrogallol can be used to develop?lignophenol derivatives as enzyme inhibitors and novel compounds that targets the GPR35-hERG signalling complex for?treating?inflammation, metabolic disorder, inflammatory bowel disorder, congestive heart failure, or cancer.

Technology Process of Benzenetriol, methyl-

There total 6 articles about Benzenetriol, methyl- 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: 84.0%

1,2,3-trimethoxy-4-methylbenzene (33257-15-7) → trihydroxytoluene (3955-29-1)

Guidance literature:

With boron tribromide; In dichloromethane; 1.) -75 deg C, 4 h, 2.) 20 deg C;

Reference yield:

2,3,4-trihydroxybenzylaldehyde (2144-08-3) → trihydroxytoluene (3955-29-1)

Guidance literature:

With sodium cyanoborohydride; In tetrahydrofuran;

DOI:10.1021/jo061757x

Reference yield:

2,3,4-trimethoxybenzaldehyde (2103-57-3) → trihydroxytoluene (3955-29-1)

Guidance literature:

Multi-step reaction with 2 steps

1: L_. Horner, W_. Duerckheimer, K_. H_. Weber, K_. Doelling, Chem_. Ber_. 97, 312 ⁽¹⁹⁶⁴⁾

2: 84 percent / boron tribromide / CH₂Cl₂ / 1.) -75 deg C, 4 h, 2.) 20 deg C

With boron tribromide; In dichloromethane;

upstream raw materials:

1,2,3-trimethoxy-4-methylbenzene

D-glucose

2,3,4-trihydroxybenzylaldehyde

2,3,4-trimethoxybenzaldehyde

Refernces

• 1、 Boberg,Kurz,Ploschke,Schmitt,Scholl,Schuller,Wunsche. "Isolation and structural elucidation of biotransformation products from acarbose". . p. 555 - 563. Retrieved 2007/10/02.