(Chlorodifluoromethyl)benzene

Base Information

• Chemical Name: (Chlorodifluoromethyl)benzene
• CAS No.: 349-50-8
• Molecular Formula: C7H5 Cl F2
• Molecular Weight: 162.567
• Hs Code.: 2903999090
• European Community (EC) Number: 803-641-1
• DSSTox Substance ID: DTXSID40188452
• Nikkaji Number: J31.780B
• Wikidata: Q72518366
• Mol file: 349-50-8.mol

Synonyms:(Chlorodifluoromethyl)benzene;349-50-8;[chloro(difluoro)methyl]benzene;Benzene, (chlorodifluoromethyl)-;Difluorochlorotoluene;omega-Chlorodifluorotoluene;BRN 2041754;Toluene, alpha-chloro-alpha,alpha-difluoro-;C7H5ClF2;MFCD01679709;4-05-00-00814 (Beilstein Handbook Reference);Difluorbenzylchlorid;Chlorodifluoromethylbenzene;C7-H5-Cl-F2;SCHEMBL4219815;(chloro-difluoro-methyl)-benzene;DTXSID40188452;(Chlorodifluoromethyl)benzene, 96%;BBL102548;STL556351;AKOS005256030;AS-33374;LS-154031;FT-0604879;A822477;EN300-25979846

Chemical Property of (Chlorodifluoromethyl)benzene

Chemical Property:

• Vapor Pressure: 5.32mmHg at 25°C
• Refractive Index: 1.4648 (589.3 nm 20℃)
• Boiling Point: 148.6°Cat760mmHg
• Flash Point: 47.3°C
• PSA: 0.00000
• Density: 1.261g/cm³
• LogP: 2.97470
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 162.0047842
• Heavy Atom Count: 10
• Complexity: 108

Purity/Quality:

98%min ^*data from raw suppliers

(Chlorodifluoromethyl)benzene ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(F)(F)Cl

Technology Process of (Chlorodifluoromethyl)benzene

There total 15 articles about (Chlorodifluoromethyl)benzene 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: 95.0%

Benzotrichlorid (98-07-7) → (dichlorofluoromethyl)benzene (498-67-9) + (chlorodifluoromethyl)benzene (349-50-8)

Guidance literature:

With potassium hexafluorophosphate; potassium fluoride; 3-butyl-1-methyl-1H-imidazol-3-ium hexafluorophosphate; at 150 ℃; for 5h; Further Variations:; Reagents; Kinetics; Product distribution;

DOI:10.1002/adsc.200606086

Reference yield: 95.0%

difluoromethylbenzene (455-31-2) → (chlorodifluoromethyl)benzene (349-50-8)

Guidance literature:

With N-chloro-succinimide; In tetrachloromethane; for 50h; Irradiation;

DOI:10.1080/00397919908086043

Reference yield: 77.2%

Benzotrichlorid (98-07-7) → α,α,α-trifluorotoluene (98-08-8) + (chlorodifluoromethyl)benzene (349-50-8)

Guidance literature:

In polyethylene;

upstream raw materials:

Benzotrichlorid

difluoromethylbenzene

bis(chlorodifluoroacetyl) peroxide

benzene

Downstream raw materials:

(1,1-difluoro-3-buten-1-yl)benzene

difluoromethylbenzene

cyclohexylmethylene difluoride

methyl cyclohexane

Refernces

• 1、 He, Jinbao,Pittman Jr., Charles U.. "The photochemical synthesis of α,α,α-bromodifluorotoluene and α,α,α-chlorodifluorotoluene". . p. 855 - 862. Retrieved 1999.
• 2、 McAtee, Rory C.,Beatty, Joel W.,McAtee, Christopher C.,Stephenson, Corey R. J.. "Radical Chlorodifluoromethylation: Providing a Motif for (Hetero)arene Diversification". supporting information. p. 3491 - 3495. Retrieved 2018/06/26.
• 3、 Piou, Alexandre,Celerier, Stephane,Brunet, Sylvette. "Selective fluorination of substituted trichloromethyl benzenes by HF in liquid phase: Preparation of fluorinated building blocks". experimental part. p. 1241 - 1246. Retrieved 2011/01/12.