alpha,alpha,alpha,alpha',alpha'-Pentafluoro-o-xylene

Base Information

• Chemical Name: alpha,alpha,alpha,alpha',alpha'-Pentafluoro-o-xylene
• CAS No.: 312-95-8
• Molecular Formula: C8H5 F5
• Molecular Weight: 196.12
• Hs Code.: 2903999090
• European Community (EC) Number: 206-234-1
• DSSTox Substance ID: DTXSID70185131
• Nikkaji Number: J193.729D
• Wikidata: Q83056101
• Mol file: 312-95-8.mol

Synonyms:1-(difluoromethyl)-2-(trifluoromethyl)benzene;312-95-8;alpha,alpha,alpha,alpha',alpha'-Pentafluoro-o-xylene;EINECS 206-234-1;C8H5F5;SCHEMBL10546400;DTXSID70185131;C8-H5-F5;MFCD11042223;AKOS006306299;1-Difluoromethyl-2-trifluoromethylbenzene;SY265703;CS-0450877

Chemical Property of alpha,alpha,alpha,alpha',alpha'-Pentafluoro-o-xylene

Chemical Property:

• Boiling Point: 142.4°Cat760mmHg
• Flash Point: 42.6°C
• PSA: 0.00000
• Density: 1.299g/cm³
• LogP: 3.64300
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 196.03114097
• Heavy Atom Count: 13
• Complexity: 162

Purity/Quality:

99.3% ^*data from raw suppliers

1-(Difluoromethyl)-2-(trifluoromethyl)benzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of alpha,alpha,alpha,alpha',alpha'-Pentafluoro-o-xylene

There total 8 articles about alpha,alpha,alpha,alpha',alpha'-Pentafluoro-o-xylene 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:

2,2-difluoro-1-phenyl-2-(2-(trifluoromethyl)phenyl)ethanone (1577232-80-4) → 1-difluoromethyl-2-trifluoromethyl-benzene (312-95-8)

Guidance literature:

With water; potassium hydroxide; In toluene; at 20 ℃; for 2h;

Reference yield:

o-dichloromethyltrichloromethylbenzene (2741-57-3) → o-trifluoromethyl-α,α-dichlorotoluene (707-72-2) + C8H5ClF4 + 1-difluoromethyl-2-trifluoromethyl-benzene (312-95-8)

Guidance literature:

With hydrogen fluoride; antimonypentachloride; at 90 - 95 ℃; for 4h; under 18751.9 Torr; Flow reactor; Inert atmosphere;

Reference yield:

1,2-bis(trifluoromethyl)benzene (433-95-4) → C8H6F4 + 1-difluoromethyl-2-trifluoromethyl-benzene (312-95-8)

Guidance literature:

With magnesium; acetic acid; In water; dimethyl sulfoxide; at 20 ℃; for 4h; regioselective reaction;

DOI:10.1002/ejoc.201700396

upstream raw materials:

o-dichloromethyltrichloromethylbenzene

o-xylene

2,2-difluoro-1-phenylethanone

o-trifluoromethylphenyl bromide

Downstream raw materials:

2-Trifluoromethylbenzaldehyde

2-trifluoromethylbenzoyl chloride

1-(chloro-difluoro-methyl)-2-trifluoromethyl-benzene

Refernces

• 1、 -. "A O-trifluoro methyl process for the preparation of formaldehyde". . . Retrieved 2017/02/23.
• 2、 -. "METAL-CATALYZED COUPLING OF ARYL AND VINYL HALIDES WITH ALPHA, ALPHA-DIFLUOROCARBONYL COMPOUNDS". Paragraph 0009; 00154-00155. . Retrieved 2014/10/18.