Description

3-Bromo-4-methylbenzonitrile (CAS No. 42872-74-2) is a high-purity aromatic nitrile compound with the molecular formula C₈H₆BrN. This halogenated benzonitrile derivative is a valuable intermediate in organic synthesis, particularly in pharmaceutical and agrochemical research. Its bromo and nitrile functional groups make it a versatile building block for cross-coupling reactions, nucleophilic substitutions, and cyanation transformations. The compound is supplied as a crystalline solid with guaranteed purity, ensuring consistent performance in sensitive applications. Ideal for use in medicinal chemistry, material science, and ligand synthesis, this reagent is rigorously tested to meet the highest industry standards. Store in a cool, dry place away from incompatible materials.

Properties

• CAS Number: 42872-74-2
• Complexity: 158
• IUPAC Name: 3-bromo-4-methyl-benzonitrile
• InChI: InChI=1S/C8H6BrN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3
• InChI Key: VXUMRYMTYKDWMO-UHFFFAOYSA-N
• Exact Mass: 194.96836
• Molecular Formula: C8H6BrN
• Molecular Weight: 196.04
• SMILES: CC1=C(C=C(C=C1)C#N)Br
• Topological: 23.8
• Monoisotopic Mass: 194.96836
• Synonyms: 3-Bromo-4-methylbenzonitrile, 42872-74-2, DTXSID70554101, DTXCID30504884, 629-270-3, 2-Bromo-4-cyanotoluene, Benzonitrile, 3-bromo-4-methyl-, MFCD06797818, 4-METHYL-3-BROMOBENZONITRILE, 3-bromo-4-methylbenzenecarbonitrile, 3-bromo-4-methyl-benzonitrile, bromo p tolunitrile, bromo-p-tolunitrile, bromo-p-toluonitrile, 2-bromo-4-cyano-toluene, Bromo – p – tolunitrile, SCHEMBL1233203, SCHEMBL1310589, SCHEMBL3145824, Benzonitrile,3-bromo-4-methyl-, VXUMRYMTYKDWMO-UHFFFAOYSA-N, STR08064, 3-Bromo-4-methylbenzonitrile, 97%, SBB064890, AKOS005255307, AB29736, AC-5481, CS-W003347, FB55608, PS-8275, SY013763, EN300-111680, Z1255458213

Application

3-Bromo-4-methylbenzonitrile is widely used as a key intermediate in the synthesis of pharmaceuticals, agrochemicals, and specialty chemicals. Its reactive bromo and nitrile groups enable participation in palladium-catalyzed cross-coupling reactions (e.g., Suzuki, Heck, or Buchwald-Hartwig reactions) to construct complex molecular architectures. The compound serves as a precursor in the development of liquid crystal materials and organic electronic components. Researchers also utilize it in medicinal chemistry for the preparation of biologically active molecules targeting various disease pathways.

Safety and Hazards

GHS Hazard Statements

• H302 (98%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (96%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (16%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (18%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (96%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (16%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (98%)
• Acute Tox. 4 (96%)
• Skin Irrit. 2 (16%)
• Eye Irrit. 2 (18%)
• Acute Tox. 4 (96%)
• STOT SE 3 (16%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.