Encyclopedia / Pharmaceutical Intermediates / Other Inorganic Chemicals / Organic Intermediate

2,4-DIBROMOTOLUENE

CAS：31543-75-6
MW:249.933
MF：C7H6Br2

2,4-DIBROMOTOLUENE, with the chemical formula C7H6Br2 and CAS registry number 31543-75-6, is a compound known for its applications in various chemical processes. This colorless liquid, also referred to as 2,4-Dibromomethylbenzene, is characterized by its two bromine functional groups attached to a toluene backbone. It is commonly used as a reagent in organic synthesis, offering a versatile platform for the introduction of bromine moieties into different molecules. 2,4-DIBROMOTOLUENE is also used as an intermediate in the production of pharmaceuticals, agrochemicals, and dyes. It is important to handle this compound with caution as it is toxic and may cause skin and eye irritation. Overall, 2,4-DIBROMOTOLUENE plays a significant role in the field of chemistry and its various applications.

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
NMR Spectrum
Other Information
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 2,4-DIBROMOTOLUENE

1.2 Synonyms: 1,3-Dibromo-4-methylbenzene; 1-Methyl-2,4-dibromobenzene; 2,4-dibromo-1-methyl-benzen; 2,4-Dibromo-1-methylbenzene; 2,4-DIBROMOTOLUENE; Benzene, 2,4-dibromo-1-methyl-; NSC 139877; o,p-Dibromotoluene; Toluene, 2,4-dibromo-;

1.3 CAS No.: 31543-75-6

1.4 CID: 94421

1.5 EINECS: 250-689-9

1.6 Molecular Formula: C7H6Br2

1.7 Inchi: InChI=1S/C7H6Br2/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3

1.8 InChkey: GHWYNNFPUGEYEM-UHFFFAOYSA-N

1.9 Canonical Smiles: CC1=C(C=C(C=C1)Br)Br

1.10 Isomers Smiles: CC1=C(C=C(C=C1)Br)Br

2. Properties

2.1 Appearance: Liquid

2.2 Storage: Keep Cold.

2.3 Chemical Properties: light yellow liquid

3. Use and Manufacturing

3.1 Description

2,4-DIBROMOTOLUENE, with the chemical formula C7H6Br2, has the CAS number 31543-75-6. It appears as a colorless to pale yellow liquid with a characteristic odor. The basic structure of 2,4-DIBROMOTOLUENE consists of two bromine atoms attached to a toluene molecule. This compound is insoluble in water. Safety information indicates that 2,4-DIBROMOTOLUENE may cause skin irritation and eye irritation. It is also harmful if swallowed or inhaled. Precautions should be taken to avoid contact with skin, eyes, and clothing. In case of ingestion, immediate medical attention is required. When exposed to high temperatures, 2,4-DIBROMOTOLUENE may emit toxic fumes. It is important to prevent its release into the environment to minimize its impact.

Applicable Fields

Pesticide: 2,4-DIBROMOTOLUENE is used as a pesticide in agricultural applications. Its purpose in this field involves its ability to control pests and inhibit their growth. The mechanism of action of 2,4-DIBROMOTOLUENE as a pesticide involves disrupting the nervous system of pests, leading to their elimination.

Chemical Synthesis: This compound is also used in chemical synthesis processes. Its purpose in this field involves its role as a building block or intermediate in the production of other chemicals. The mechanism of action in chemical synthesis depends on the specific reactions and transformations involved.

Storage

Conditions: Store in a cool and dry place.

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3.2 Methods of Manufacturing: General procedure: TFBs were synthesized using previously described methods [7–9] directly before use. Corresponding arene (4 mmol) was dissolved in Freon R 113 (4.1 mL), and cooled to -25°C. The corresponding TFB (2 mmol) was slowly added to the arene solution with vigorous stirring and the cooling bath was removed. The reaction mass was stirred at 45°C for 5 h. After reaction completion the reaction mass was treated by H

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4. Safety and Handling

4.1 Safety: Hazard Codes:
Xi: Irritant

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

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
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

7. Synthesis Route

31543-75-6Total: 8 Synthesis Route

95-46-5 88 Suppliers

615-59-8 80 Suppliers

31543-75-6 50 Suppliers

106-38-7 135 Suppliers

60956-23-2 58 Suppliers

31543-75-6 50 Suppliers

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8. Precursor and Product

precursor:

7553-56-2

103-73-1

106-38-7

95-46-5

product:

108-71-4

5629-98-1

79669-49-1

331714-59-1

64382-92-9

106-38-7

611-00-7

9. Computed Properties

Molecular Weight：249.933g/mol
Molecular Formula：C₇H₆Br₂
Compound Is Canonicalized：True
Exact Mass：3.7
XLogP3-AA：249.88158
Monoisotopic Mass：247.88363
Complexity：92.9
Rotatable Bond Count：0
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：0
Topological Polar Surface Area：0
Heavy Atom Count：：9
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：AAADcYBgAAAAGAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGABAAAABrACAGAAyAIAAAACAAiBCAAACAAAgAAQIiAAAAKgIICKAERCAIAAggAAIihcAgAAOAgAAAAAggAAEAAAAAEEAAAAAAAAAAA==