2-Anilinoethanol

Base Information

• Chemical Name: 2-Anilinoethanol
• CAS No.: 122-98-5
• Molecular Formula: C8H11NO
• Molecular Weight: 137.181
• Hs Code.: 29221990
• European Community (EC) Number: 204-588-1
• NSC Number: 8393
• UNII: 630DL2N96B
• DSSTox Substance ID: DTXSID8059550
• Nikkaji Number: J38.358I
• Wikidata: Q15632814
• ChEMBL ID: CHEMBL1908069
• Mol file: 122-98-5.mol

Synonyms:2-anilinoethanol;N-phenylethanolamine;phenylglycinol

Chemical Property of 2-Anilinoethanol

Chemical Property:

• Appearance/Colour: Clear yellow to brown liquid
• Vapor Pressure: <0.01 mm Hg ( 20 °C)
• Melting Point: -30 °C
• Refractive Index: 1.578
• Boiling Point: 286.882 °C at 760 mmHg
• PKA: 14.39±0.10(Predicted)
• Flash Point: 151.359 °C
• PSA: 32.26000
• Density: 1.116 g/cm³
• LogP: 1.16380
• Storage Temp.: Store below +30°C.
• Solubility.: 4.5g/l
• Water Solubility.: 53 g/L (20 ºC)
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 137.084063974
• Heavy Atom Count: 10
• Complexity: 79.3

Purity/Quality:

99%HPLC ^*data from raw suppliers

PEA ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 24-41-48/20/21/22-36-R36-R24
• Safety Statements: 26-36/37/39-45-28A-S45-S36/37/39-S28A-S26

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Nitrogen Compounds -> Ethanolamines
• Canonical SMILES: C1=CC=C(C=C1)NCCO
• Uses: N-Phenylethanolamine is used as an intermediate for dyes and other organic compounds. Further, it is used as a substrate for human olfactory uridine 5'-diphospho-glucuronosyltransferase. N-(2-Hydroxyethyl)aniline was employed as substrate for human olfactory UDP-glucuronosyltransferase.

Technology Process of 2-Anilinoethanol

There total 61 articles about 2-Anilinoethanol 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: 99.0%

iodobenzene (591-50-4) + ethanolamine (141-43-5) → 2-Anilinoethanol (122-98-5)

Guidance literature:

With copper(l) chloride; potassium hydroxide; at 20 ℃; for 8h; Neat (no solvent);

DOI:10.1016/j.tetlet.2011.12.130

Reference yield: 99.0%

bromobenzene (108-86-1,52753-63-6) + ethanolamine (141-43-5) → 2-Anilinoethanol (122-98-5)

Guidance literature:

With copper(l) chloride; potassium hydroxide; at 90 ℃; for 8h; Neat (no solvent);

DOI:10.1016/j.tetlet.2011.12.130

Reference yield: 96.0%

ethanolamine (141-43-5) + phenylboronic acid (98-80-6) → 2-Anilinoethanol (122-98-5)

Guidance literature:

With [copper(II)]2-β-cyclodextrin complex; In water; at 20 ℃; for 24h; chemoselective reaction;

DOI:10.1002/ejoc.201100994

upstream raw materials:

oxirane

aniline

N-phenylglycine ethyl ester

1-chloro-2-phenylcarbamoyloxy-ethane

Downstream raw materials:

N-phenyl-2-oxazolidinone

N-(2-acetoxyethyl)aniline

N-(2-hydroxy-ethyl)-N-phenyl-N'-p-tolyl-thiourea

2,3-Diphenyl-1,3-oxazolidine

Refernces

Structure-directed reversion in the π-facial stereoselective alkylation of chiral bicyclic lactams

10.1021/jo801665k

The research focuses on the π-facial stereoselective alkylation of chiral bicyclic lactams, specifically examining the reversal of diastereoselectivity in the benzyl bromide alkylation of phenylglycinol-derived oxazolopiperidone enolates. The study employs a combination of theoretical calculations and experimental assays to explore this reversal, attributing it to the formation of a C-H···π hydrogen bond between the C-H unit of the C8a angular position and the benzene ring of the alkylating reagent. The experiments involve the generation of enolates from chiral bicyclic lactams using lithium bis(trimethylsilyl)amide as the base, followed by the addition of alkylating reagents such as benzyl bromide. The reaction products are analyzed using techniques like gas chromatography/mass spectrometry (GC/MS), infrared (IR) spectroscopy, nuclear magnetic resonance (NMR) spectroscopy, and high-resolution mass spectrometry (HRMS) to determine the diastereoisomeric ratios and confirm the structures of the products. The research provides valuable insights into the factors influencing diastereoselectivity in alkylation reactions, which is crucial for the selective preparation of enantiopure bioorganic and pharmaceutical compounds.

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