3-Hydroxy-3-phenylpropanoic acid

Base Information

• Chemical Name: 3-Hydroxy-3-phenylpropanoic acid
• CAS No.: 3480-87-3
• Molecular Formula: C9H10O3
• Molecular Weight: 166.177
• Hs Code.: 2918199090
• European Community (EC) Number: 805-848-2
• NSC Number: 120422,16256
• UNII: S2W4LWS09C
• DSSTox Substance ID: DTXSID70901075
• Nikkaji Number: J7.954E
• Wikidata: Q27109264
• Metabolomics Workbench ID: 78525
• Mol file: 3480-87-3.mol

Synonyms:3-hydroxy-3-phenylpropionic acid;beta-hydroxyphenylpropionic acid

Chemical Property of 3-Hydroxy-3-phenylpropanoic acid

Chemical Property:

• Vapor Pressure: 7.14E-05mmHg at 25°C
• Melting Point: 115-118℃
• Refractive Index: 1.575
• Boiling Point: 329.4 °C at 760 mmHg
• PKA: pK1:4.40 (25°C)
• Flash Point: 167.2 °C
• PSA: 57.53000
• Density: 1.262 g/cm³
• LogP: 1.19470
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 166.062994177
• Heavy Atom Count: 12
• Complexity: 150

Purity/Quality:

99% ^*data from raw suppliers

3-Hydroxy-3-phenylpropanoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Hydroxy-3-phenylpropanoic acid

There total 65 articles about 3-Hydroxy-3-phenylpropanoic 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: 100.0%

3-(tert-butoxycarbonyloxy)-3-phenylpropanoic acid (906551-88-0) → 3-hydroxy-3-phenylpropanoic acid (3480-87-3,40620-59-5)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; at 0 ℃; for 5h;

DOI:10.1021/ja061221t

Reference yield: 99.0%

Ethyl 3-hydroxy-3-phenylpropanoate (5764-85-2) → 3-hydroxy-3-phenylpropanoic acid (3480-87-3,40620-59-5)

Guidance literature:

With water; sodium hydroxide; In ethanol; at 20 ℃; for 3h;

DOI:10.1039/c5ob01380a

Reference yield: 99.0%

benzaldehyde (100-52-7) + acetic acid (64-19-7,77671-22-8) → 3-hydroxy-3-phenylpropanoic acid (3480-87-3,40620-59-5)

Guidance literature:

benzaldehyde; acetic acid; With trimethylsilyl trifluoromethanesulfonate; N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20 ℃; for 2h; Inert atmosphere;

With water; trifluoroacetic acid; In ethanol; dichloromethane; Inert atmosphere;

DOI:10.1021/jo100828c

upstream raw materials:

3-bromo-3-phenylpropionic acid

3-oxo-3-phenylpropionic acid

2-bromo-3-hydroxy-3-phenyl-propanoic acid

2-chloro-3-hydroxy-3-phenyl-propionic acid

Downstream raw materials:

3-hydroxy-3-phenyl-propionic acid-(2-diethylamino-ethyl ester); hydrochloride

methyl 3-hydroxy-3-phenylpropionate

methyl (R)-3-hydroxy-3-phenylpropanoate

methyl (S)-3-hydroxy-3-phenylpropionate