(s)-3-(3-Chlorophenyl)-beta-alaninol

Base Information

• Chemical Name: (s)-3-(3-Chlorophenyl)-beta-alaninol
• CAS No.: 1212999-20-6
• Molecular Formula: C9H12ClNO
• Molecular Weight: 185.65
• DSSTox Substance ID: DTXSID80427756
• Wikidata: Q82240446
• Mol file: 1212999-20-6.mol

Synonyms:1212999-20-6;(s)-3-amino-3-(3-chlorophenyl)propan-1-ol;(s)-3-(3-chlorophenyl)-beta-alaninol;(3S)-3-amino-3-(3-chlorophenyl)propan-1-ol;(s)-beta-(3-chlorophenyl)alaninol;DTXSID80427756;MFCD07784065;AKOS006285690;FS-2262;CS-0199931;(S)-3-Amino-3-(3-chloro-phenyl)-propan-1-ol;EN300-1163856;A909634;UXB

Chemical Property of (s)-3-(3-Chlorophenyl)-beta-alaninol

Chemical Property:

• Boiling Point: 327.9±27.0 °C(Predicted)
• PKA: 14.87±0.10(Predicted)
• PSA: 46.25000
• Density: 1.216±0.06 g/cm3(Predicted)
• LogP: 2.42250
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 185.0607417
• Heavy Atom Count: 12
• Complexity: 132

Purity/Quality:

99% ^*data from raw suppliers

(S)-3-Amino-3-(3-chlorophenyl)propan-1-ol 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)Cl)C(CCO)N
• Isomeric SMILES: C1=CC(=CC(=C1)Cl)[C@H](CCO)N

Technology Process of (s)-3-(3-Chlorophenyl)-beta-alaninol

There total 5 articles about (s)-3-(3-Chlorophenyl)-beta-alaninol 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:

C11H11Cl4NO → 3-amino-3-(3-chlorophenyl)-1-propanol (68208-25-3,1212999-20-6)

Guidance literature:

Multi-step reaction with 2 steps

1: cesium iodide; phthaloyl peroxide / acetonitrile / 8 h / Irradiation; Inert atmosphere

2: hydrogenchloride / methanol; water / 2 h

With hydrogenchloride; phthaloyl peroxide; cesium iodide; In methanol; water; acetonitrile;

DOI:10.1002/anie.202008806

Reference yield:

C11H9Cl4NO → 3-amino-3-(3-chlorophenyl)-1-propanol (68208-25-3,1212999-20-6)

Guidance literature:

With hydrogenchloride; In methanol; water; for 2h;

DOI:10.1002/anie.202008806

Reference yield:

m-Chlorobenzaldehyde (587-04-2) → 3-amino-3-(3-chlorophenyl)-1-propanol (68208-25-3,1212999-20-6)

Guidance literature:

Multi-step reaction with 2 steps

1: ammonium acetate / ethanol / 6 h / Heating

2: LiAlH₄ / tetrahydrofuran / 12 h / Heating

With ammonium acetate; lithium aluminium tetrahydride; In tetrahydrofuran; ethanol;

DOI:10.1016/j.tetlet.2003.12.027

upstream raw materials:

3-amino-3-(3-chloro-phenyl)-propionic acid

m-Chlorobenzaldehyde

Refernces

• 1、 Baba, Souya,Hirano, Kazuki,Tayama, Eiji. "Base-induced Sommelet–Hauser rearrangement of N-(α-(2-oxyethyl)branched)benzylic glycine ester-derived ammonium salts via a chelated intermediate". supporting information. . Retrieved 2020/03/13.
• 2、 Leflemme, Nicolas,Dallemagne, Patrick,Rault, Sylvain. "A convenient synthesis of dihydro- and tetrahydro-1,3-thiazine derivatives from β-aryl-β-amino acids". . p. 1503 - 1505. Retrieved 2007/10/03.