3-Methylbutyl bromo(phenyl)acetate

Base Information

• Chemical Name: 3-Methylbutyl bromo(phenyl)acetate
• CAS No.: 92018-48-9
• Molecular Formula: C13H17 Br O2
• Molecular Weight: 285.1832
• European Community (EC) Number: 654-641-1
• NSC Number: 163347
• DSSTox Substance ID: DTXSID10303897
• Nikkaji Number: J31.479J
• Mol file: 92018-48-9.mol

Synonyms:3-methylbutyl bromo(phenyl)acetate;92018-48-9;3-methylbutyl 2-bromo-2-phenylacetate;Isoamyl Alpha-Bromophenylacetate;NSC163347;DTXSID10303897;AKOS024332278;NSC-163347

Chemical Property of 3-Methylbutyl bromo(phenyl)acetate

Chemical Property:

• Vapor Pressure: 0.000495mmHg at 25°C
• Boiling Point: 313.5°Cat760mmHg
• Flash Point: 143.4°C
• PSA: 26.30000
• Density: 1.281g/cm³
• LogP: 3.71190
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 284.04119
• Heavy Atom Count: 16
• Complexity: 210

Purity/Quality:

98%,99%, ^*data from raw suppliers

ISOAMYL ALPHA-BROMOPHENYLACETATE AldrichCPR ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CCOC(=O)C(C1=CC=CC=C1)Br

Technology Process of 3-Methylbutyl bromo(phenyl)acetate

There total 4 articles about 3-Methylbutyl bromo(phenyl)acetate 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: 77.0%

isopentyl 2-diazo-2-phenylacetate → isopentyl 2-bromo-2-phenylacetate (92018-48-9)

Guidance literature:

With cobalt(II) bromide hexahydrate; In 1,4-dioxane; at 100 ℃; for 1h; Inert atmosphere;

DOI:10.1002/adsc.202000009

Reference yield:

isopentyl 2-hydroxy-2-phenylacetate (5421-04-5,95360-05-7) → isopentyl 2-bromo-2-phenylacetate (92018-48-9)

Guidance literature:

With phosphorus; bromine;

Reference yield:

i-Amyl alcohol (123-51-3) → isopentyl 2-bromo-2-phenylacetate (92018-48-9)

Guidance literature:

DOI:10.1002/ardp.19522850705

upstream raw materials:

isopentyl 2-hydroxy-2-phenylacetate

phenylacetic acid

i-Amyl alcohol

Refernces

• 1、 EDWARDS,GOLDBERG,WRAGG. "Spasmolytic esters of N-substituted alpha-aminophenylacetic acids.". . p. 179 - 186. Retrieved 2007/10/04.