2,4-DIBROMOTOLUENE
- Iupac Name：2,4-dibromo-1-methylbenzene
- CAS No.: 31543-75-6
- Molecular Weight：249.933
- Modify Date.: 2022-11-24 14:37
- Introduction:
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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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-
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- 1.3 CAS No.
- 31543-75-6
- 1.4 CID
- 94421
- 1.5 EINECS(EC#)
- 250-689-9
- 1.6 Molecular Formula
- C7H6Br2 (isomer)
- 1.7 Inchi
- InChI=1S/C7H6Br2/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3
- 1.8 InChIkey
- 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 Density
- 1.81
- 2.1 Melting point
- -10 °C
- 2.1 Boiling point
- 241.9 °C at 760 mmHg
- 2.1 Refractive index
- 1.587
- 2.1 Flash Point
- 109 °C
- 2.1 Precise Quality
- 247.88400
- 2.1 PSA
- 0.00000
- 2.1 logP
- 3.52000
- 2.1 Appearance
- Liquid
- 2.2 Storage
- Keep Cold.
- 2.3 Chemical Properties
- light yellow liquid
3. Use and Manufacturing
- 3.1 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
4. Safety and Handling
- 4.1 Hazard Codes
- Xi
- 4.1 Hazard Declaration
- H315
- 4.1 Caution Statement
- P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362
- 4.1 Safety
-
Hazard Codes:
Xi: Irritant .gif)
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
7. Synthesis Route
31543-75-6Total: 8 Synthesis Route
8. Other Information
- 8.0 Manufacturing Info
- Benzene, 2,4-dibromo-1-methyl-: INACTIVE
9. Computational chemical data
- Molecular Weight: 249.933g/mol
- Molecular Formula: C7H6Br2
- Compound Is Canonicalized: True
- XLogP3-AA: 3.7
- Exact Mass: 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==
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