Fenpentadiol

Base Information

• Chemical Name: Fenpentadiol
• CAS No.: 15687-18-0
• Molecular Formula: C12H17 Cl O2
• Molecular Weight: 228.719
• European Community (EC) Number: 239-782-5
• UNII: BLO7300903
• DSSTox Substance ID: DTXSID9023047
• Nikkaji Number: J9.007G
• Wikipedia: Fenpentadiol
• Wikidata: Q5443569
• NCI Thesaurus Code: C65664
• ChEMBL ID: CHEMBL2106273
• Mol file: 15687-18-0.mol

Synonyms:fenpentadiol

Chemical Property of Fenpentadiol

Chemical Property:

• Vapor Pressure: 6.29E-06mmHg at 25°C
• Melting Point: 76.5℃
• Refractive Index: 1.5434 (estimate)
• Boiling Point: 363.7°Cat760mmHg
• PKA: 14.36±0.29(Predicted)
• Flash Point: 173.8°C
• PSA: 40.46000
• Density: 1.166g/cm³
• LogP: 2.70850
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 228.0917075
• Heavy Atom Count: 15
• Complexity: 210

Purity/Quality:

99% ^*data from raw suppliers

2-(4-Chlorophenyl)-4-methylpentane-2,4-diol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(CC(C)(C1=CC=C(C=C1)Cl)O)O
• Uses: 2-(4-chlorophenyl)-4-methylpentane-2,4-diol is a pharmaceutical drug with analgesic, antipyretic, and antihistaminic properties and can be used for preventative or early treatment of inflammatory syndromes.
• Therapeutic Function: Antidepressant, Tranquilizer

Technology Process of Fenpentadiol

There total 5 articles about Fenpentadiol 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: 81.0%

4-((tert-butyldimethylsilyl)oxy)-4-(4-chlorophenyl)-2-methylpentan-2-ol → 2-(4-chlorophenyl)-4-methylpentane-2,4-diol (15687-18-0)

Guidance literature:

With tetrabutyl ammonium fluoride; In tetrahydrofuran; at 0 ℃; for 6h;

DOI:10.1002/chem.201803142

Reference yield:

para-chloroacetophenone (99-91-2) → 2-(4-chlorophenyl)-4-methylpentane-2,4-diol (15687-18-0)

Guidance literature:

Multi-step reaction with 2 steps

1: Zn / benzene; toluene / Heating

2: diethyl ether

With zinc; In diethyl ether; toluene; benzene;

Reference yield:

methyl 3-((tert-butyldimethylsilyl)oxy)-3-(4-chlorophenyl)butanoate → 2-(4-chlorophenyl)-4-methylpentane-2,4-diol (15687-18-0)

Guidance literature:

Multi-step reaction with 2 steps

1: dichloromethane / 24 h / 0 °C

2: tetrabutyl ammonium fluoride / tetrahydrofuran / 6 h / 0 °C

With tetrabutyl ammonium fluoride; In tetrahydrofuran; dichloromethane;

DOI:10.1002/chem.201803142

upstream raw materials:

methyl magnesium iodide

ethyl 3-(4-chlorophenyl)-3-hydroxybutanoate

para-chloroacetophenone

Refernces