3-Bromo-4,5-dihydroxybenzaldehyde

Base Information

• Chemical Name: 3-Bromo-4,5-dihydroxybenzaldehyde
• CAS No.: 16414-34-9
• Molecular Formula: C7H5BrO3
• Molecular Weight: 217.019
• Hs Code.: 2913000090
• European Community (EC) Number: 240-463-8
• NSC Number: 139675
• UNII: KC2J6HXJ8S
• DSSTox Substance ID: DTXSID30167711
• Nikkaji Number: J183.657I
• Wikidata: Q63408581
• Metabolomics Workbench ID: 133639
• ChEMBL ID: CHEMBL401368
• Mol file: 16414-34-9.mol

Synonyms:3-bromo-4,5-dihydroxybenzaldehyde;BDB compound

Chemical Property of 3-Bromo-4,5-dihydroxybenzaldehyde

Chemical Property:

• Appearance/Colour: Light yellow powder
• Vapor Pressure: 0.000762mmHg at 25°C
• Melting Point: 230 °C
• Refractive Index: 1.707
• Boiling Point: 297.4 °C at 760mmHg
• PKA: 6.09±0.23(Predicted)
• Flash Point: 133.7 °C
• PSA: 57.53000
• Density: 1.901 g/cm³
• LogP: 1.67280
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 215.94221
• Heavy Atom Count: 11
• Complexity: 151

Purity/Quality:

97% ^*data from raw suppliers

3-Bromo-4,5-dihydroxybenzaldehyde ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1O)O)Br)C=O

Technology Process of 3-Bromo-4,5-dihydroxybenzaldehyde

There total 9 articles about 3-Bromo-4,5-dihydroxybenzaldehyde 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%

5-bromo-4-hydroxy-3-methoxybenzaldehyde (2973-76-4) → 3-bromo-4,5-dihydroxybenzaldehyde (16414-34-9)

Guidance literature:

5-bromo-4-hydroxy-3-methoxybenzaldehyde; With boron tribromide; In dichloromethane; at 0 - 20 ℃; for 2.83333h;

With methanol; In dichloromethane; at 0 ℃;

Reference yield: 99.5%

vanillin (121-33-5,8014-42-4) → 3-bromo-4,5-dihydroxybenzaldehyde (16414-34-9) + 2,3-dibromo-4,5-dihydroxybenzylaldehyde (14045-41-1) + 2-Methoxy-4,5,6-tribromophenol (38926-85-1) + 5-bromo-4-hydroxy-3-methoxybenzaldehyde (2973-76-4)

Guidance literature:

With sulfuric acid; dihydrogen peroxide; bromine; In dichloromethane; at 45 ℃; for 2h; Further byproducts given;

DOI:10.1007/BF01151189

Reference yield: 92.0%

3,4-dihydroxybenzaldehyde (139-85-5) → 3-bromo-4,5-dihydroxybenzaldehyde (16414-34-9)

Guidance literature:

With bromine; In acetic acid;

DOI:10.1016/S0040-4039(02)02378-X

upstream raw materials:

3,4-dihydroxybenzaldehyde

5-bromo-4-hydroxy-3-methoxybenzaldehyde

vanillin

isovanillin

Downstream raw materials:

7-bromo-benzo[1,3]dioxole-5-carbaldehyde

(6R,7R)-7-{2-(2-Amino-thiazol-4-yl)-2-[(Z)-1-carboxy-1-methyl-ethoxyimino]-acetylamino}-3-[(3-bromo-4,5-dihydroxy-benzoylamino)-methyl]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-bromo-4,5-dihydroxybenzyl alcohol

3,4-Bis(benzyloxy)-5-brombenzaldehyd