1-Chloro-3-phenylpropan-2-ol

Base Information

• Chemical Name: 1-Chloro-3-phenylpropan-2-ol
• CAS No.: 5396-65-6
• Molecular Formula: C9H11 Cl O
• Molecular Weight: 170.639
• Hs Code.: 2906299090
• NSC Number: 4335
• DSSTox Substance ID: DTXSID60277817
• Nikkaji Number: J1.669.018J
• Mol file: 5396-65-6.mol

Synonyms:1-chloro-3-phenylpropan-2-ol;5396-65-6;1-chloro-3-phenyl-2-propanol;1-Chloro-3-phenyl-propan-2-ol;NSC4335;3-phenyl-1-chloropropan-2-ol;SCHEMBL2940745;DTXSID60277817;NSC 4335;NSC-4335;AKOS022505114;SB47861;CS-0244409;EN300-27722

Chemical Property of 1-Chloro-3-phenylpropan-2-ol

Chemical Property:

• Vapor Pressure: 0.0027mmHg at 25°C
• Boiling Point: 274°Cat760mmHg
• PKA: 14.02±0.20(Predicted)
• Flash Point: 122.4°C
• PSA: 20.23000
• Density: 1.152g/cm³
• LogP: 1.82880
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 170.0498427
• Heavy Atom Count: 11
• Complexity: 99.7

Purity/Quality:

1-CHLORO-3-PHENYL-2-PROPANOL Aldrich ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-Chloro-3-phenylpropan-2-ol

There total 20 articles about 1-Chloro-3-phenylpropan-2-ol 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: 90.0%

phenylmagnesium bromide (100-58-3) + epichlorohydrin (106-89-8,24969-06-0,13403-37-7) → 1-chloro-3-phenylpropan-2-ol (5396-65-6)

Guidance literature:

With copper(l) iodide; In diethyl ether; at 0 - 20 ℃; for 2h;

Reference yield: 73.0%

phenylmagnesium chloride (100-59-4) + epichlorohydrin (106-89-8,24969-06-0,13403-37-7) → 1-chloro-3-phenylpropan-2-ol (5396-65-6)

Guidance literature:

In tetrahydrofuran; at 0 - 20 ℃; for 16h; Inert atmosphere;

DOI:10.1021/jacs.0c01890

Reference yield: 65.0%

Chloroiodomethane (593-71-5) + phenylacetaldehyde (122-78-1) → 1-chloro-3-phenylpropan-2-ol (5396-65-6)

Guidance literature:

With n-butyllithium; In tetrahydrofuran; diethyl ether; at -78 - 20 ℃; for 0.5h;

DOI:10.1016/S0040-4039(00)84103-9

upstream raw materials:

epichlorohydrin

phenyllithium

1,2-epoxy-3-phenylpropane

sodium tetraethylaluminate

Downstream raw materials:

1-hydroxy-3-phenylpropan-2-yl benzoate

1,2-epoxy-3-phenylpropane

1-(2,3-dichloropropyl)benzene

1-dimethylamino-3-phenyl-propan-2-ol