2-Bromo-1-chloro-4-(trifluoromethyl)benzene

Base Information

• Chemical Name: 2-Bromo-1-chloro-4-(trifluoromethyl)benzene
• CAS No.: 454-78-4
• Molecular Formula: C7H3BrClF3
• Molecular Weight: 259.453
• Hs Code.: 29039990
• European Community (EC) Number: 207-226-0
• NSC Number: 59728
• DSSTox Substance ID: DTXSID80196495
• Nikkaji Number: J196.155A
• Wikidata: Q69756396
• Mol file: 454-78-4.mol

Synonyms:3-Bromo-4-chlorobenzotrifluoride;454-78-4;2-Bromo-1-chloro-4-(trifluoromethyl)benzene;Benzene, 2-bromo-1-chloro-4-(trifluoromethyl)-;3-Bromo-4-chloro-alpha,alpha,alpha-trifluorotoluene;EINECS 207-226-0;3-Bromo-4-chlorobenzotrifluoride, 97%;NSC59728;SCHEMBL549677;APSISOSWYXCEQX-UHFFFAOYSA-;DTXSID80196495;3-bromo-4-chloro-benzotrifluoride;MFCD00018093;NSC 59728;NSC-59728;AKOS015889466;AM61544;CS-W012519;DS-12555;1-bromo-2-chloro-5-trifluoromethylbenzene;2-Bromo-1-chloro-4-trifluoromethylbenzene;2-bromo-1-chloro-4-trifluoromethyl-benzene;A7159;FT-0615147;2-bromo-1-chloro-4-(trifluoromethyl)-benzene;EN300-266447;W-106137

Chemical Property of 2-Bromo-1-chloro-4-(trifluoromethyl)benzene

Chemical Property:

• Appearance/Colour: Colorless to light yellow liquid
• Vapor Pressure: 0.805mmHg at 25°C
• Melting Point: -23--22 °C
• Refractive Index: n20/D 1.499(lit.)
• Boiling Point: 189 °C at 760 mmHg
• Flash Point: 94.4 °C
• PSA: 0.00000
• Density: 1.717 g/cm³
• LogP: 4.12130
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 257.90587
• Heavy Atom Count: 12
• Complexity: 159

Purity/Quality:

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

3-Bromo-4-chlorobenzotrifluoride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi, C
• Hazard Codes: Xi,C
• Statements: 36/37/38-34
• Safety Statements: 26-37/39-36/39-45-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(F)(F)F)Br)Cl

Technology Process of 2-Bromo-1-chloro-4-(trifluoromethyl)benzene

There total 4 articles about 2-Bromo-1-chloro-4-(trifluoromethyl)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: 91.0%

4-chlorobenzotrifluoride (98-56-6) → 3-bromo-4-chlorobenzotrifluoride (454-78-4)

Guidance literature:

With sulfur tetrafluoride; hydrogen fluoride; bromine; at 50 ℃; for 7h;

Reference yield: 88.0%

para-chlorobenzoic acid (74-11-3) → 3-bromo-4-chlorobenzotrifluoride (454-78-4)

Guidance literature:

With sulfur tetrafluoride; hydrogen fluoride; bromine; at 70 ℃; for 7h;

Reference yield: 81.0%

4-chlorotrichloromethylbenzene (5216-25-1) + iron (7439-89-6) → 3-bromo-4-chlorobenzotrifluoride (454-78-4)

Guidance literature:

With hydrogen fluoride; bromine;

upstream raw materials:

4-chlorobenzotrifluoride

para-chlorobenzoic acid

4-chlorotrichloromethylbenzene

iron

Downstream raw materials:

2-chloro-5-trifluoromethylbenzoyl chloride

1-(2-methylamino-5-trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline

2-chloro-N-phenethyl-5-trifluoromethyl-benzamide

1-(2-chloro-5-trifluoromethyl-phenyl)-3,4-dihydro-isoquinoline

Refernces

• 1、 Duan, Jianxin,Zhang, Lian Hao,Dolbier Jr., William R.. "A convenient new method for the bromination of deactivated aromatic compounds". . p. 1245 - 1246. Retrieved 2007/10/03.
• 2、 -. "M-Bromo-benzotrifluorides". . . Retrieved 2008/06/13.