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2-Bromo-5-methoxybenzotrifluoride

CAS：400-72-6
MW:255.034
MF：C8H6BrF3O

2-Bromo-5-methoxybenzotrifluoride, with the chemical formula C8H6BrF3O and CAS registry number 400-72-6, is a compound known for its applications in various chemical processes. This colorless liquid, also referred to as 2-Bromo-5-methoxy-α,α,α-trifluorotoluene, is characterized by its bromine, methoxy, and trifluoromethyl functional groups. It is commonly used as a building block in the synthesis of pharmaceuticals, agrochemicals, and other organic compounds. 2-Bromo-5-methoxybenzotrifluoride exhibits good thermal stability and is compatible with a wide range of reaction conditions. It is often employed as a reagent in transition metal-catalyzed cross-coupling reactions, providing a convenient method for the introduction of the bromine and methoxy moieties into various molecules. Additionally, this compound finds utility as a solvent and intermediate in the production of specialty chemicals. Overall, 2-Bromo-5-methoxybenzotrifluoride is a valuable compound in the field of organic synthesis, offering versatility and reliability in a range of chemical transformations.

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 2-Bromo-5-methoxybenzotrifluoride

1.2 Synonyms: 2-Bromo-5-methoxybenzotrifluoride; 3-Trifluoromethyl-4-bromoanisole; 4-BROMO-3-(TRIFLUOROMETHYL)ANISOLE; Benzene, 1-bromo-4-methoxy-2-(trifluoromethyl)-;

1.3 CAS No.: 400-72-6

1.4 CID: 14484727

1.5 Molecular Formula: C8H6BrF3O

1.6 Inchi: InChI=1S/C8H6BrF3O/c1-13-5-2-3-7(9)6(4-5)8(10,11)12/h2-4H,1H3

1.7 InChkey: NSGGOSHNRGWKCM-UHFFFAOYSA-N

1.8 Canonical Smiles: COC1=CC(=C(C=C1)Br)C(F)(F)F

1.9 Isomers Smiles: COC1=CC(=C(C=C1)Br)C(F)(F)F

2. Properties

2.1 Storage: Ambient temperatures.

2.2 Chemical Properties: colorless to light yellow liquid 2-Bromo-5-methoxybenzotrifluorideSupplier

3. Use and Manufacturing

3.1 Description

2-Bromo-5-methoxybenzotrifluoride, with the chemical formula C8H6BrF3O, has the CAS number 400-72-6. It appears as a colorless liquid with a faint, sweet odor. The basic structure of 2-Bromo-5-methoxybenzotrifluoride consists of a benzene ring with a bromine atom, a methoxy group, and three fluorine atoms attached to it. This compound is sparingly soluble in water. Safety information indicates that 2-Bromo-5-methoxybenzotrifluoride may cause irritation to the skin and eyes. It is important to avoid ingestion and exposure to high temperatures, as it may emit toxic fumes. The primary hazard of this chemical is its potential impact on the environment, and precautions should be taken to prevent its spread and contamination of groundwater and nearby streams.

Applicable Fields

2-Bromo-5-methoxybenzotrifluoride finds application in various fields:

1. Pharmaceutical industry: It is used as an intermediate in the synthesis of pharmaceutical compounds. Its mechanism of action in this context involves its ability to react with other chemicals to form complex molecules with desired pharmacological properties.

2. Agrochemicals: This compound is utilized in the production of agrochemicals such as herbicides and fungicides. Its purpose in this field involves its ability to inhibit the growth of unwanted plants and fungi. The mechanism of action is based on its interaction with specific enzymes or metabolic pathways in the target organisms.

Storage

Conditions: Store in a cool and dry place.

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4. Safety and Handling

4.1 Specification: Molecular structure of is also named as 1-Bromo-4-methoxy-2-(trifluoromethyl)benzene ; 4-Bromo-3-(trifluoromethyl)phenyl methyl ether ; Benzene, 1-bromo-4-methoxy-2-(trifluoromethyl)- ; 3-Trifluoromethyl-4-bromoanisole .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. Synthesis Route

400-72-6Total: 2 Synthesis Route

454-90-0 69 Suppliers

400-72-6 65 Suppliers

320-49-0 108 Suppliers

74-88-4

400-72-6 65 Suppliers

7. Precursor and Product

precursor:

320-49-0

454-90-0

product:

127817-85-0

106312-36-1

8. Computed Properties

Molecular Weight：255.034g/mol
Molecular Formula：C₈H₆BrF₃O
Compound Is Canonicalized：True
Exact Mass：3.5
XLogP3-AA：253.95541
Monoisotopic Mass：253.95541
Complexity：171
Rotatable Bond Count：1
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：4
Topological Polar Surface Area：9.2
Heavy Atom Count：：13
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADcYBwIYAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwBAAAABrASAmBIyBoAABACAAiBCAAACCAAgIAQIiAAGCKgMJiKEMRqAMCAkwBEIqheAwBAOABABAAAAgAAAIAIAAAEAAAAAAAAAAA==