CID 18443743

Base Information

• Chemical Name: CID 18443743
• CAS No.: 40620-64-2
• Molecular Formula: C9H9ClO3
• Molecular Weight: 200.622
• DSSTox Substance ID: DTXSID701278257
• Nikkaji Number: J668.384C
• Mol file: 40620-64-2.mol

Synonyms:40620-64-2;SCHEMBL3188356;DTXSID701278257;AKOS011682940;3-(3-chlorophenyl)-3-hydroxypropanoicacid;3-(3-chlorophenyl)-3-hydroxypropanoic acid;3-Chloro-I(2)-hydroxybenzenepropanoic acid

Chemical Property of CID 18443743

Chemical Property:

• Melting Point: 94.5-95.5 °C
• Boiling Point: 355.7±32.0 °C(Predicted)
• PSA: 57.53000
• Density: 1.397±0.06 g/cm3(Predicted)
• LogP: 1.84810
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 200.0240218
• Heavy Atom Count: 13
• Complexity: 184

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)Cl)C(CC(=O)O)O

Technology Process of CID 18443743

There total 4 articles about CID 18443743 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: 38.0%

3-(3-chlorophenyl)-3-hydroxypropionic acid ethyl ester (51699-40-2,138307-15-0) → 3-hydroxy-3-(3'-chlorophenyl)propionic acid (40620-64-2,40620-54-0)

Guidance literature:

With sodium hydroxide; In ethanol; for 1h; Heating;

DOI:10.1107/S0108768194011663

Reference yield:

methyl (S)-3-(3'-Chlorophenyl)-3-Hydroxypropionate (632327-21-0) → 3-hydroxy-3-(3'-chlorophenyl)propionic acid (40620-64-2,40620-54-0)

Guidance literature:

With sodium hydroxide; water; at 20 ℃; for 2.5h; pH=11 - 14;

Reference yield:

m-Chlorobenzaldehyde (587-04-2) → 3-hydroxy-3-(3'-chlorophenyl)propionic acid (40620-64-2,40620-54-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 88 percent / Zn, HgCl₂ / toluene / 1 h / Heating

2: 38 percent / 1 M aq NaOH / ethanol / 1 h / Heating

With sodium hydroxide; mercury dichloride; zinc; In ethanol; toluene;

DOI:10.1107/S0108768194011663

upstream raw materials:

3-(3-chlorophenyl)-3-hydroxypropionic acid ethyl ester

m-Chlorobenzaldehyde

methyl (S)-3-(3'-Chlorophenyl)-3-Hydroxypropionate

Downstream raw materials:

(S)-(-)-1-(3-Chlorophenyl)-1,3-propanediol