Phenaglycodol

Base Information

• Chemical Name: Phenaglycodol
• CAS No.: 79-93-6
• Molecular Formula: C11H15 Cl O2
• Molecular Weight: 214.692
• European Community (EC) Number: 201-235-3
• NSC Number: 169451,63894
• UNII: LMQ31KU50K
• DSSTox Substance ID: DTXSID6023444
• Nikkaji Number: J4.244G
• Wikipedia: Phenaglycodol
• Wikidata: Q19598565
• NCI Thesaurus Code: C90611
• ChEMBL ID: CHEMBL2105293
• Mol file: 79-93-6.mol

Synonyms:phenaglycodol

Chemical Property of Phenaglycodol

Chemical Property:

• Vapor Pressure: 2.73E-05mmHg at 25°C
• Melting Point: 77-78℃
• Refractive Index: 1.4580 (estimate)
• Boiling Point: 343.3°C at 760 mmHg
• Flash Point: 161.4°C
• PSA: 40.46000
• Density: 1.195g/cm³
• LogP: 2.31840
• Storage Temp.: -20°C Freezer
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 214.0760574
• Heavy Atom Count: 14
• Complexity: 198

Purity/Quality:

98%min ^*data from raw suppliers

Phenaglycodol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C(C)(C1=CC=C(C=C1)Cl)O)O
• Uses: Phenaglycodol is a propanediol-type tranquilizer that can lead to gynecomastia and urinary steroid excretion in humans that are treated with the drug.
• Therapeutic Function: Tranquilizer

Technology Process of Phenaglycodol

There total 4 articles about Phenaglycodol 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: 40.0%

para-chloroacetophenone (99-91-2) + acetone (67-64-1) → 2-(4-chlorophenyl)-3-methyl-2,3-butanediol (79-93-6)

Guidance literature:

para-chloroacetophenone; acetone; With chloro-trimethyl-silane; magnesium; In N,N-dimethyl-formamide; at 20 ℃;

With sulfuric acid; In methanol; at 20 ℃; for 6h; Further stages.;

DOI:10.1016/j.tetlet.2004.03.109

Reference yield:

1-chloro-4-(3-methylbut-2-en-2-yl)benzene (28094-82-8) → 1-(p-chlorophenyl)ethyl alcohol (3391-10-4) + 2-p-Chlorphenyl-3-methyl-2-butanol (28114-98-9) + 2-(4-chlorophenyl)-3-methyl-2,3-butanediol (79-93-6) + 3-(4-Chloro-phenyl)-2-methyl-butan-2-ol + (E)-3-(4-Chloro-phenyl)-2-methyl-but-2-en-1-ol

Guidance literature:

With lithium aluminium tetrahydride; oxygen; In chlorobenzene; Product distribution; Kinetics; Thermodynamic data; multistep reaction, 1) 95 deg C, standard pressure, 9.0 h; also addition of cumol, cumol hydroperoxide, var. temp.;

DOI:10.1002/prac.19983400308

Reference yield:

methyl magnesium iodide (917-64-6) → 2-(4-chlorophenyl)-3-methyl-2,3-butanediol (79-93-6)

Guidance literature:

With diethyl ether;

upstream raw materials:

1-chloro-4-(3-methylbut-2-en-2-yl)benzene

methyl magnesium iodide

para-chloroacetophenone

acetone

Downstream raw materials:

2-(4-chlorophenyl)-2-methylpropanoic acid

Refernces

• 1、 Suprun. "Reactivity and Selectivity in the Oxidation of Styrene Derivatives. IV. Studies on the Oxidation of Substituted β,β-Dimethylstyrenes". . p. 247 - 255. Retrieved 2007/10/03.