454-78-4

Basic information

• Product Name: 3-Bromo-4-chlorobenzotrifluoride
• Synonyms: 3-beomo-4-chlorobenzotrifluoride;2-Bromo-1-chloro-4-(trifluoromethyl)benzene 3-Bromo-4-chloro-alpha,alpha,alpha-trifluorotoluene;3-Bromo-4-chloro-alpha,alpha,alpha-trifluorotoluene, 2-Bromo-1-chloro-4-(trifluoromethyl)benzene;3-bromo-4-chloro-trifluoromethylbenzene;3-BROMO-4-CHLOROBENZOTRIFLUORIDE;3-BROMO-4-CHLORO-ALPHA,ALPHA,ALPHA-TRIFLUOROTOLUENE;2-BROMO-1-CHLORO-4-(TRIFLUOROMETHYL)BENZENE;3-Bromo-4-chloro-α,α,α-trifluorotoluene
• CAS NO: 454-78-4
• Molecular Formula: C₇H₃BrClF₃
• Molecular Weight: 259.45
• EINECS: 207-226-0
• Product Categories: Trifluoromethyl-benzene series;Aromatic Halides (substituted)
• Mol File: 454-78-4.mol
• Article Data: 4

Chemical Properties

• Melting Point: −23-−22 °C(lit.)
• Boiling Point: 188-190 °C(lit.)
• Flash Point: 202 °F
• Appearance: Clear very slightly yellow/Liquid
• Density: 1.726 g/mL at 25 °C(lit.)
• Vapor Pressure: 0.805mmHg at 25°C
• Refractive Index: n20/D 1.499(lit.)
• Storage Temp.: Sealed in dry,Room Temperature
• BRN: 1638470
• CAS DataBase Reference: 3-Bromo-4-chlorobenzotrifluoride(CAS DataBase Reference)
• NIST Chemistry Reference: 3-Bromo-4-chlorobenzotrifluoride(454-78-4)
• EPA Substance Registry System: 3-Bromo-4-chlorobenzotrifluoride(454-78-4)

Safety Data

• Hazard Codes: Xi,C
• Statements: 36/37/38-34
• Safety Statements: 26-37/39-36/39-45-36/37/39
• WGK Germany: 3
• HazardClass: IRRITANT, IRRITANT-HARMFUL
• Hazardous Substances Data: 454-78-4(Hazardous Substances Data)

Usage

Synthesis Reference(s)

Journal of the American Chemical Society, 72, p. 1651, 1950 DOI: 10.1021/ja01160a063

InChI:InChI=1/C7H3BrClF3/c8-5-3-4(7(10,11)12)1-2-6(5)9/h1-3H

Upstream product

• 5216-25-1 4-chlorotrichloromethylbenzene 
• 7439-89-6 iron 
• 74-11-3 para-chlorobenzoic acid 
• 98-56-6 4-chlorobenzotrifluoride 

Downstream Products

• 50594-35-9 2-bromo-1-phenoxy-4-(trifluoromethyl)benzene 
• 1187442-23-4 (4-chlorophenyl)[2-chloro-5-(trifluoromethyl)phenyl]methanol 
• 1121600-05-2 tert-butyl 4-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate 
• 397-50-2 3-(trifluoromethyl)-10H-phenothiazine 
• 1447932-32-2 1-(2-chloro-5-(trifluoromethyl)phenyl)-2,2-dimethylpropan-1-one 

Relevant articles and documents

Synthesis of racemic 1,2,3,4-tetrahydroisoquinolines and their resolution

1-Aniline-substituted 3,4-dihydroisoquinolines were obtained in various ways using the Bischler-Napieralski reaction. The effect of the protecting group at the aniline nitrogen atom on the course of the reaction has been studied and it was found that the N-phthalyl group was stable under the cyclization conditions. The dihydroisoquinolines were reduced to the racemic 1,2,3,4-tetrahydroisoquinolines which were resolved by crystallization of the diastereomeric tartrates. Two examples of 1,2,3, 4-tetrahydroisoquinolines were obtained in optically pure form (>99% ee).

REACTIONS OF ORGANIC COMPOUNDS WITH SF4-HF-HALOGENATING AGENT SYSTEMS VI. REACTIONS OF BENZENE AND ITS DERIVATIVES WITH SF4-HF-Cl2(Br2)

In the reactions of benzene-carboxylic and -dicarboxylic acids with SF4-HF-Cl2(Br2), apart from the conversion of carboxyls into trifluoromethyl groups, there occurs the halogenation of the benzene ring with the formation of the corresponding chloro- and bromo-containing (trifluoromethyl)- and bis(trifluoromethyl)-benzenes.