Description

4-Bromo-3,5-dimethyl-benzonitrile (CAS No. 75344-77-3) is a high-purity organic compound with the molecular formula C₉H₈BrN. This aromatic nitrile derivative features a bromine substituent at the 4-position and methyl groups at the 3- and 5-positions, making it a valuable intermediate in synthetic organic chemistry and pharmaceutical research. Its robust stability and reactivity enable versatile applications in cross-coupling reactions, such as Suzuki-Miyaura and Buchwald-Hartwig couplings, as well as in the synthesis of agrochemicals, dyes, and advanced materials. Available in >98% purity, this compound is rigorously tested via HPLC, GC, and NMR to ensure consistency for demanding laboratory and industrial applications. Proper storage under inert conditions is recommended to maintain its integrity.

Properties

• CAS Number: 75344-77-3
• Complexity: 169
• IUPAC Name: 4-bromo-3,5-dimethyl-benzonitrile
• InChI: InChI=1S/C9H8BrN/c1-6-3-8(5-11)4-7(2)9(6)10/h3-4H,1-2H3
• InChI Key: AVXHSMPHQGFXRG-UHFFFAOYSA-N
• Exact Mass: 208.98401
• Molecular Formula: C9H8BrN
• Molecular Weight: 210.07
• SMILES: CC1=CC(=CC(=C1Br)C)C#N
• Topological: 23.8
• Monoisotopic Mass: 208.98401
• Synonyms: 4-bromo-3,5-dimethyl-benzonitrile, 676-077-5, 4-bromo-3,5-dimethylbenzonitrile, 75344-77-3, MFCD07369910, Benzonitrile, 4-bromo-3,5-dimethyl-, 4-Bromo-3,5-dimethyl benzonitrile, 2-Bromo-5-cyano-m-xylene, SCHEMBL2421383, DTXSID10454671, AVXHSMPHQGFXRG-UHFFFAOYSA-N, 4-bromo-3, 5-dimethylbenzonitrile, 4-bromo-3,5-dimethylbenzonitrile;, AKOS000365982, AC-9212, CS-W009026, FB31344, SY020519, TS-02988, EN300-152498

4-Bromo-3,5-dimethyl-benzonitrile serves as a key building block in medicinal chemistry for the development of bioactive molecules. It is widely utilized in palladium-catalyzed cross-coupling reactions to construct complex heterocycles and functionalized aromatics. Researchers also employ it in material science to design liquid crystals and organic semiconductors. Its stability under diverse reaction conditions makes it ideal for multistep synthetic routes.

Safety and Hazards

GHS Hazard Statements

• H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]
• H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
• H311 (50%): Toxic in contact with skin [Danger Acute toxicity, dermal]
• H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]

Precautionary Statements

• P261, P262, P264, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P316, P317, P321, P330, P361+P364, P362+P364, P405, and P501

Hazard Classes and Categories

• Acute Tox. 3 (50%)
• Acute Tox. 3 (50%)

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