2-Phenylmethoxyiminobutanoic acid

Base Information

• Chemical Name: 2-Phenylmethoxyiminobutanoic acid
• CAS No.: 5435-45-0
• Molecular Formula: C₁₁H₁₃NO₃
• Molecular Weight: 207.229
• Hs Code.: 2925290090
• DSSTox Substance ID: DTXSID00281377
• Mol file: 5435-45-0.mol

Synonyms:5435-45-0;2-phenylmethoxyiminobutanoic acid;(2E)-2-PHENYLMETHOXYIMINOBUTANOIC ACID;SCHEMBL953786;DTXSID00281377

Chemical Property of 2-Phenylmethoxyiminobutanoic acid

Chemical Property:

• Vapor Pressure: 1.96E-05mmHg at 25°C
• Boiling Point: 347.9°Cat760mmHg
• Flash Point: 164.2°C
• PSA: 58.89000
• Density: 1.11g/cm³
• LogP: 2.05380
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 207.08954328
• Heavy Atom Count: 15
• Complexity: 232

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(=NOCC1=CC=CC=C1)C(=O)O

Technology Process of 2-Phenylmethoxyiminobutanoic acid

There total 2 articles about 2-Phenylmethoxyiminobutanoic acid 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:

2-Oxobutyric acid (600-18-0) + O-benzylhydoxylamine hydrochloride (2687-43-6) → α-Benzyloximinobuttersaeure (5435-45-0)

Guidance literature:

With pyridine; In methanol; water; at 25 ℃; for 0.0833333h; Enzymatic reaction;

DOI:10.1002/adsc.202100145

Reference yield:

(E)-2-hydroxyimino-butyric acid (106288-24-8,609-30-3) + benzyl chloride (100-44-7) → (E)-2-benzyloxyimino-butyric acid (5435-45-0)

Guidance literature:

With ethanol; sodium ethanolate;

DOI:10.1021/jo01150a004

Reference yield:

α-Benzyloximinobuttersaeure (5435-45-0) + sodium thioethylate (811-51-8) → α-Benzyloximinobuttersaeure-thiolethylester (17072-91-2)

Guidance literature:

Multistep reaction; (i) ClCO₂Et, Et₃N, Et₂O, (ii) /BRN= 3593647/;

DOI:10.1002/jps.2600570433

upstream raw materials:

2-Oxobutyric acid

O-benzylhydoxylamine hydrochloride

(E)-2-hydroxyimino-butyric acid

benzyl chloride

Downstream raw materials:

α-Benzyloximinobuttersaeure-thiolethylester