5-BROMO-2-METHYLBENZONITRILE
- Iupac Name：5-bromo-2-methylbenzonitrile
- CAS No.: 156001-51-3
- Molecular Weight：196.04
- Modify Date.: 2022-11-23 22:08
- Introduction:
5-BROMO-2-METHYLBENZONITRILE, with the chemical formula C8H6BrN and CAS registry number 156001-51-3, is a compound known for its applications in various chemical processes. This white solid, also referred to as 5-Bromo-2-methylbenzonitrile, is characterized by its bromine and nitrile functional groups. It is commonly used as a building block in the synthesis of pharmaceuticals and agrochemicals, offering a versatile platform for the introduction of bromine and nitrile moieties into different molecules. 5-BROMO-2-METHYLBENZONITRILE is a valuable intermediate in the production of various compounds, including inhibitors, catalysts, and ligands. Its unique structure and properties make it a valuable tool in the field of organic chemistry.
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1. Names and Identifiers
- 1.1 Name
- 5-BROMO-2-METHYLBENZONITRILE
- 1.2 Synonyms
2-Methyl-5-bBromobenzonitrile 3-BROMO-6-METHYLBENZONITRILE 4-Bromo-2-cyanotoluene 5-Brom-2-methylbenzolcarbonitril 5-Bromo-2-methylbenzonotrile Benzonitrile, 5-bromo-2-methyl- Bromo-2-methylbenzonitrile
- 1.3 CAS No.
- 156001-51-3
- 1.4 CID
- 12994004
- 1.5 Molecular Formula
- C8H6BrN (isomer)
- 1.6 Inchi
- InChI=1S/C8H6BrN/c1-6-2-3-8(9)4-7(6)5-10/h2-4H,1H3
- 1.7 InChIkey
- WNVUTFDOGUGEIS-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CC1=C(C=C(C=C1)Br)C#N
- 1.9 Isomers Smiles
- CC1=C(C=C(C=C1)Br)C#N
2. Properties
- 2.1 Density
- 1.51
- 2.1 Melting point
- 47-51 °C
- 2.1 Boiling point
- 250.6°Cat760mmHg
- 2.1 Refractive index
- 1.591
- 2.1 Flash Point
- 105.4°C
- 2.1 Precise Quality
- 194.96800
- 2.1 PSA
- 23.79000
- 2.1 logP
- 2.62918
- 2.1 Appearance
- White to Orange to Green powder to crystal
- 2.2 Storage
- Room temperature.
- 2.3 StorageTemp
- Sealed in dry,Room Temperature
3. Safety and Handling
- 3.1 Symbol
- GHS07
- 3.1 Hazard Codes
- Xn
- 3.1 Signal Word
- Warning
- 3.1 Risk Statements
- R22
- 3.1 Safety Statements
- R22
- 3.1 Packing Group
- III
- 3.1 Hazard Class
- 6.1
- 3.1 Hazard Declaration
- H302
- 3.1 RIDADR
- UN 3439 6.1/PG III
- 3.1 Caution Statement
- P264, P270, P301+P312, P330, P501
- 3.1 WGK Germany
- 3
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 4
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Warning |
| Hazard statement(s) | H302 Harmful if swallowed |
| Precautionary statement(s) | |
| Prevention | P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. |
| Response | P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell. P330 Rinse mouth. |
| Storage | none |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
6. Synthesis Route
156001-51-3Total: 3 Synthesis Route
8. Computational chemical data
- Molecular Weight: 196.04g/mol
- Molecular Formula: C8H6BrN
- Compound Is Canonicalized: True
- XLogP3-AA: 2.7
- Exact Mass: 194.96836
- Monoisotopic Mass: 194.96836
- Complexity: 158
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Topological Polar Surface Area: 23.8
- Heavy Atom Count: 10
- 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: AAADcYByAAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHABAAAABrACBGAAyAIAAAACQBiBCAAAiAAAgAAQIiAAAAKgIoCKAERCAIAAggAAIih8AgIAOggAAEAAQAAAEAAAgACAAAAAAAAAAAA==
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