3-(3-Chloro-4-fluorophenyl)propanoic acid

Base Information

• Chemical Name: 3-(3-Chloro-4-fluorophenyl)propanoic acid
• CAS No.: 881190-93-8
• Molecular Formula: C9H8 Cl F O2
• Molecular Weight: 202.613
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID60393107
• Wikidata: Q82191739
• Mol file: 881190-93-8.mol

Synonyms:3-(3-chloro-4-fluorophenyl)propanoic acid;881190-93-8;3-(3-CHLORO-4-FLUOROPHENYL)PROPIONIC ACID;Benzenepropanoicacid, 3-chloro-4-fluoro-;3-(3-Chloro-4-fluorophenyl)propanoicacid;F2167-0019;SCHEMBL5200292;AMY4135;DTXSID60393107;XJSXYOSRQKEOSZ-UHFFFAOYSA-N;MFCD04116056;AKOS005207979;JS-4400;FT-0732768;EN300-237794;F52870

Chemical Property of 3-(3-Chloro-4-fluorophenyl)propanoic acid

Chemical Property:

• Melting Point: 56-59℃
• PSA: 37.30000
• LogP: 2.49630
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 202.0196853
• Heavy Atom Count: 13
• Complexity: 187

Purity/Quality:

99% ^*data from raw suppliers

3-(3-Chloro-4-fluorophenyl)propanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1CCC(=O)O)Cl)F
• Uses: 3-(3-Chloro-4-fluorophenyl)propanoic acid is a useful reactant for organic reactions and synthesis.

Technology Process of 3-(3-Chloro-4-fluorophenyl)propanoic acid

There total 2 articles about 3-(3-Chloro-4-fluorophenyl)propanoic 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:

(E)-3-(3-chloro-4-fluorophenyl)acrylic acid (155814-22-5) → 3-(3-chloro-4-fluorophenyl)propionic acid (881190-93-8)

Guidance literature:

With hydrogen; platinum(IV) oxide; In ethanol;

DOI:10.1021/jm020068k

Reference yield:

3-Chloro-4-fluorobenzaldehyde (34328-61-5) → 3-(3-chloro-4-fluorophenyl)propionic acid (881190-93-8)

Guidance literature:

Multi-step reaction with 2 steps

1: pyridine; piperidine / 70 °C

2: H₂ / platinum oxide / aq. ethanol

With piperidine; pyridine; hydrogen; platinum(IV) oxide; In ethanol; 1: Knoevenagel reaction;

DOI:10.1021/jm020068k

Reference yield:

L-alanin (56-41-7,25191-17-7,18875-37-1) + Fmoc-Val-OH (68858-20-8) + N-Fmoc-Tyr-OH (112883-29-1,92954-90-0) + Fmoc-Pro-OH (71989-31-6) + N-α-9-fluorenylmethoxycarbonyl-aspartic acid (136083-57-3,136083-73-3,119062-05-4) + N-(9H-fluoren-9-ylmethoxycarbonyl)-L-serine (73724-45-5) + 3-(3-chloro-4-fluorophenyl)propionic acid (881190-93-8) → C46H60ClFN8O15

Guidance literature:

Fmoc-Pro-OH; With benzotriazol-1-ol; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In 1-methyl-pyrrolidin-2-one; for 0.15h;

With piperidine; In N,N-dimethyl-formamide; for 0.166667h;

L-alanin; Fmoc-Val-OH; N-Fmoc-Tyr-OH; Fmoc-Pro-OH; N-α-9-fluorenylmethoxycarbonyl-aspartic acid; N-(9H-fluoren-9-ylmethoxycarbonyl)-L-serine; 3-(3-chloro-4-fluorophenyl)propionic acid; Further stages;

DOI:10.1016/j.chembiol.2015.06.011

upstream raw materials:

(E)-3-(3-chloro-4-fluorophenyl)acrylic acid

3-Chloro-4-fluorobenzaldehyde

Downstream raw materials:

5-chloro-6-fluoroindan-1-one

7-chloro-6-fluoroindan-1-one