2-Bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethan-1-one

Base Information

• Chemical Name: 2-Bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethan-1-one
• CAS No.: 62932-94-9
• Molecular Formula: C9H9BrO3
• Molecular Weight: 245.073
• Hs Code.: 2914700090
• European Community (EC) Number: 810-683-4
• DSSTox Substance ID: DTXSID60462701
• Nikkaji Number: J1.664.829I
• Wikidata: Q82287278
• Mol file: 62932-94-9.mol

Synonyms:62932-94-9;2-BROMO-1-[4-HYDROXY-3-(HYDROXYMETHYL)PHENYL]ETHAN-1-ONE;2-bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethanone;2-Bromo-1-[4-hydroxy-3-(hydroxymethyl) phenyl]ethan-1-one;2-bromo-1-(4-hydroxy-3-(hydroxymethyl)phenyl)ethan-1-one;2-bromo-1-(4-hydroxy-3-(hydroxymethyl)phenyl)ethanone;2-Bromo-4-hydroxy-3-(hydroxymethyl);SCHEMBL469649;AMY7265;DTXSID60462701;Ethanone, 2-bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-;XWRBIXFTHXFQKC-UHFFFAOYSA-N;BCP32818;CS-M2583;MFCD18976157;AKOS025402931;AS-32303;FT-0709541;2-bromo-4'-hydroxy-3'-hydroxymethylacetophenone

Chemical Property of 2-Bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethan-1-one

Chemical Property:

• Melting Point: 128-131°C
• Boiling Point: 349.4±11.0 °C(Predicted)
• PKA: 7.69±0.20(Predicted)
• PSA: 57.53000
• Density: 1.674±0.06 g/cm3(Predicted)
• LogP: 1.46210
• Storage Temp.: -20°C Freezer, Under inert atmosphere
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 243.97351
• Heavy Atom Count: 13
• Complexity: 184

Purity/Quality:

98%, ^*data from raw suppliers

2-Bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(=O)CBr)CO)O
• Uses: 2-Bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethanone is a reagent used in the design of haptens for the screening of highly sensitive and specific monoclonial antibody to salbatamol.

Technology Process of 2-Bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethan-1-one

There total 5 articles about 2-Bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethan-1-one 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: 94.0%

5-(2-bromoacetyl)-2-hydroxybenzaldehyde (115787-50-3) → 2-bromo-1-[4-hydroxy-3-(hydroxymethyl)-phenyl]ethanone (62932-94-9)

Guidance literature:

5-(2-bromoacetyl)-2-hydroxybenzaldehyde; With propionic acid; In tetrahydrofuran; at 5 - 10 ℃; for 0.5h;

With sodium tetrahydroborate; In tetrahydrofuran; at 0 - 5 ℃; for 1h; Solvent; Reagent/catalyst;

Reference yield:

3'-acetoxymethyl-4'-acetoxy-2-bromoacetophenone (24085-07-2) → 2-bromo-1-[4-hydroxy-3-(hydroxymethyl)-phenyl]ethanone (62932-94-9)

Guidance literature:

With hydrogen bromide; In tetrahydrofuran; at 75 ℃;

DOI:10.1021/ol020128g

Reference yield:

4'-acetoxy-3'-(acetoxymethyl)acetophenone (24085-06-1) → 2-bromo-1-[4-hydroxy-3-(hydroxymethyl)-phenyl]ethanone (62932-94-9)

Guidance literature:

Multi-step reaction with 2 steps

1: polyvinylpyridinium bromide perbromide resin / CH₂Cl₂

2: 1N HBr / tetrahydrofuran / 75 °C

With polyvinylpyridinium bromide perbromide resin; hydrogen bromide; In tetrahydrofuran; dichloromethane;

DOI:10.1021/ol020128g

upstream raw materials:

3'-acetoxymethyl-4'-acetoxy-2-bromoacetophenone

4'-acetoxy-3'-(acetoxymethyl)acetophenone

4-Hydroxyacetophenone

5-(2-bromoacetyl)-2-hydroxybenzaldehyde

Downstream raw materials:

2-bromo-1-(2,2-dimethyl-4H-benzo[d][1,3]dioxin-6-yl)ethanone

(R)-(-)-salmeterol

(1'S)-1-(2,2-dimethyl-4H-benzo[1,3]dioxin-6-yl)-2-(2-hydroxy-1-phenyl-ethylamino)-ethanone

(1R,1'S)-1-(2,2-dimethyl-4H-benzo[1,3]dioxin-6-yl)-2-(2-hydroxy-1-phenyl-ethylamino)-ethanol