4,4'-DICHLORO-ALPHA-METHYLBENZHYDROL

Base Information

• Chemical Name: 4,4'-DICHLORO-ALPHA-METHYLBENZHYDROL
• CAS No.: 80-06-8
• Molecular Formula: C14H12 Cl2 O
• Molecular Weight: 267.155
• European Community (EC) Number: 201-246-3
• NSC Number: 2848
• UNII: L0079FA965
• DSSTox Substance ID: DTXSID7040283
• Nikkaji Number: J5.509C
• Wikidata: Q1920106
• ChEMBL ID: CHEMBL1522056
• Mol file: 80-06-8.mol

Synonyms:Benzhydrol,4,4'-dichloro-a-methyl-(6CI,8CI); 1,1-Bis(4-chlorophenyl)ethanol; 1,1-Di(4-chlorophenyl)ethanol;4,4'-Dichloro-a-methylbenzhydrol;BCPE; BCPE (pesticide); BPE; Bis(4-chlorophenyl)methyl carbinol;Bis(p-chlorophenyl)methyl carbinol; Chlorfenethol; DCPC; DMC;Di(p-chlorophenyl)ethanol; Dimit; Dimite; ENT 9624; Micasin; Mikazene; NSC2848; Qikron; Quickron

Chemical Property of 4,4'-DICHLORO-ALPHA-METHYLBENZHYDROL

Chemical Property:

• Appearance/Colour: white to very light yellow crystalline powder
• Melting Point: 69-71°C
• Boiling Point: 386.5±32.0 °C(Predicted)
• PKA: 13.21±0.29(Predicted)
• PSA: 20.23000
• Density: 1.2479 (estimate)
• LogP: 4.24920
• Storage Temp.: 2-8°C
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 266.0265204
• Heavy Atom Count: 17
• Complexity: 219

Purity/Quality:

98%,99%, ^*data from raw suppliers

4,4'-Dichloro-alpha-methylbenzhydrol 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn,N
• Statements: 22-51/53
• Safety Statements: 22-36/37/39-61-36

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Pesticides -> Organochlorine Pesticides
• Canonical SMILES: CC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O
• Uses: Acaricide.

Technology Process of 4,4'-DICHLORO-ALPHA-METHYLBENZHYDROL

There total 12 articles about 4,4'-DICHLORO-ALPHA-METHYLBENZHYDROL 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: 98.0%

methylmagnesium bromide (75-16-1) + 4,4'-Dichlorobenzophenone (90-98-2) → chlorfenethol (80-06-8)

Guidance literature:

In tetrahydrofuran; dibutyl ether; for 2h; Schlenk technique; Inert atmosphere;

DOI:10.1002/ejic.201600461

Reference yield: 85.0%

bromochlorobenzene (106-39-8) + ethyl acetate (141-78-6) → chlorfenethol (80-06-8)

Guidance literature:

With magnesium; copper(II) oxide; In tetrahydrofuran; at 65 ℃; for 4h; chemoselective reaction;

DOI:10.1016/j.tetlet.2013.12.042

Reference yield:

bromochlorobenzene (106-39-8) + para-chloroacetophenone (99-91-2) → chlorfenethol (80-06-8)

Guidance literature:

bromochlorobenzene; With magnesium; In diethyl ether; ethylene dibromide; for 0.5h; Reflux;

para-chloroacetophenone; In diethyl ether; ethylene dibromide; at 0 - 20 ℃; for 0.5h;

DOI:10.1021/acs.orglett.8b00335

upstream raw materials:

acetic anhydride

(4-chlorphenyl)magnesium bromide

ethyl acetate

methyl magnesium iodide

Downstream raw materials:

1,1-bis(p-chlorophenyl)ethene

4-chloro-α-(4-chlorophenyl)-α-dichloromethylbenzenemethanol

1,1'-dibromo-4,4'-dichlorophenylethylene

4-nitro-benzoic acid 1,1-bis-(4-chloro-phenyl)-ethyl ester

Refernces

• 1、 Luo, Zhen-Biao,Peng, Yu,Wang, Ya-Wen. "Base-promoted addition of DMA with 1,1-diarylethylenes: Application to a total synthesis of (-)-sacidumlignan B". supporting information. p. 2054 - 2057. Retrieved 2020/03/27.
• 2、 Tanaka, Shinya,Saito, Yuki,Yamamoto, Takaya,Hattori, Tetsutaro. "Electrophilic borylation of terminal alkenes with BBr3/2,6-disubstituted pyridines". supporting information. p. 1828 - 1831. Retrieved 2018/04/14.