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

Basic Information

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CAS Number

454-78-4

Molecular Formula

C7H3BrClF3

Molecular Weight

259.45 g/mol

Chemical Classification

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

-22°C

Boiling Point

190°C/1mmHg

Flash Point

94 ºC

Refractive Index

1.498-1.5

SMILES

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C1=CC(=C(C=C1C(F)(F)F)Br)Cl

InChI

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

InChIKey

APSISOSWYXCEQX-UHFFFAOYSA-N

LogP

4.121300000000001

Topological Polar Surface Area

0.0 Å²

Hydrogen Bond Donor/Acceptor

0 / 0

Complexity

159

Safety Information

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GHS Hazard Pictograms

H315

H319

H335

Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Hazard Class

Class IRRITANT Class IRRITANT

Class IRRITANT-HARMFUL Class IRRITANT-HARMFUL

Synonyms & References

English

FT-0615147
SCHEMBL549677
3-bromo-4-chloro-benzotrifluoride
NSC 59728
CS-W012519
NSC-59728
3-Bromo-4-chlorobenzotrifluoride, 97%
EINECS 207-226-0
3-Bromo-4-chloro-1-(trifluoromethyl)benzene
NSC59728
DTXSID80196495
AM61544
A7159
AKOS015889466
3-Bromo-4-chlorobenzotrifluoride
2-bromo-1-chloro-4-trifluoromethyl-benzene
Toluene, 3-bromo-4-chloro-alpha,alpha,alpha-trifluoro-
W-106137
2-Bromo-1-chloro-4-(trifluoromethyl)benzene
2-bromo-1-chloro-4-(trifluoromethyl)-benzene
APSISOSWYXCEQX-UHFFFAOYSA-
MFCD00018093
InChI=1/C7H3BrClF3/c8-5-3-4(7(10,11)12)1-2-6(5)9/h1-3H
DS-12555
EN300-266447
1-bromo-2-chloro-5-trifluoromethylbenzene
3-Bromo-4-chloro-alpha,alpha,alpha-trifluorotoluene
Benzene, 2-bromo-1-chloro-4-(trifluoromethyl)-
454-78-4
NS00043545
ZP4MJL6EKM

MDL Number

MFCD00018093

Customs Code

2903999090

FAQ

What are the physical and chemical properties of 2-Bromo-1-chloro-4-(trifluoromethyl)benzene (CAS: 454-78-4)?

2-Bromo-1-chloro-4-(trifluoromethyl)benzene is a crystalline solid with a molecular weight of 289.02 g/mol. It has a low solubility in water but is soluble in organic solvents like dichloromethane and acetonitrile. Chemically, it is highly reactive towards nucleophiles, particularly towards the bromine and chlorine substituents. It is also known for its strong reactivity with trifluoromethyl groups.

How is 2-Bromo-1-chloro-4-(trifluoromethyl)benzene (CAS: 454-78-4) typically synthesized?

2-Bromo-1-chloro-4-(trifluoromethyl)benzene can be synthesized via a multistep process involving the bromination of a chlorobenzene followed by the introduction of a trifluoromethyl group. Common reagents include N-bromosuccinimide (NBS) for bromination and trifluoromethyl Grignard reagents for trifluoromethylation. The yield is typically around 70-80%, and the process involves careful temperature control and use of appropriate solvents.

What industries use 2-Bromo-1-chloro-4-(trifluoromethyl)benzene (CAS: 454-78-4)?

2-Bromo-1-chloro-4-(trifluoromethyl)benzene is used in various industries, including pharmaceuticals, where it serves as a precursor for drug synthesis. It is also utilized in the production of certain polymers, sensors, and semiconductor materials. Its unique chemical properties make it valuable in these applications, particularly due to its trifluoromethyl group which provides stability and lipophilicity.

What precautions should be taken when handling 2-Bromo-1-chloro-4-(trifluoromethyl)benzene (CAS: 454-78-4)?

Handling 2-Bromo-1-chloro-4-(trifluoromethyl)benzene requires strict safety measures. It should be done in a well-ventilated area, preferably a fume hood, to minimize exposure to bromine and chlorine fumes. Personal protective equipment (PPE) such as gloves, goggles, and a lab coat is essential. Spills should be cleaned up using appropriate absorbents, and the material safety data sheet (MSDS) should be consulted for detailed emergency procedures. Storage should be in a cool, dry place, away from heat sources and incompatible materials.