Description

1,3-Dibromo-5-tert-butylbenzene (CAS No. 129316-09-2) is a high-purity brominated aromatic compound with the molecular formula C₁₀H₁₂Br₂. This specialty chemical features a tert-butyl group at the 5-position and bromine substituents at the 1- and 3-positions of the benzene ring, offering unique steric and electronic properties for advanced synthetic applications. With a molecular weight of 292.01 g/mol, it is supplied as a crystalline solid with exceptional purity (>98%) suitable for demanding research and industrial processes. The compound’s robust structure makes it valuable as a building block in organic synthesis, particularly in the preparation of ligands, pharmaceuticals, and functional materials. Proper handling requires PPE due to potential irritant properties.

Properties

• CAS Number: 129316-09-2
• Complexity: 138
• IUPAC Name: 1,3-dibromo-5-tert-butyl-benzene
• InChI: InChI=1S/C10H12Br2/c1-10(2,3)7-4-8(11)6-9(12)5-7/h4-6H,1-3H3
• InChI Key: SSPNOMJZVHXOII-UHFFFAOYSA-N
• Exact Mass: 291.92853
• Molecular Formula: C10H12Br2
• Molecular Weight: 292.01
• SMILES: CC(C)(C)C1=CC(=CC(=C1)Br)Br
• Monoisotopic Mass: 289.93058
• Synonyms: 1,3-dibromo-5-tert-butylbenzene, 129316-09-2, DTXSID50375598, DTXCID50326626, 690-468-8, 1,3-Dibromo-5-(tert-butyl)benzene, 1,3-Dibromo-5-t-butylbenzene, 3,5-dibromo-tert-butylbenzene, 1,3-dibromo-5-tert-butyl-benzene, MFCD06657956, 1,3-DIBROMO-5-(1,1-DIMETHYLETHYL)BENZENE, 3,5-dibromo-t-butylbenzene, 3,5-Dibromo tert-butylbenzene, Benzene, 1,3-dibromo-5-(1,1-dimethylethyl)-, SCHEMBL846677, SCHEMBL3743520, SCHEMBL8836707, SCHEMBL15565000, SSPNOMJZVHXOII-UHFFFAOYSA-N, 1,3-Dibromo-5-tert-butylbenzene;, BCP13997, EFA31609, AKOS015841129, AS-33083, SY029729, DB-062684, 1,3-dibromo-5-(1,1-dimethylethyl)-benzene, CS-0109517, EN300-128847

Application

1,3-Dibromo-5-tert-butylbenzene serves as a key intermediate in the synthesis of sterically hindered ligands for transition metal catalysis. Researchers utilize its bromine substituents for Suzuki-Miyaura cross-coupling reactions to construct complex biaryl systems. The tert-butyl group enhances solubility in organic solvents while influencing molecular packing in material science applications. It is also employed in pharmaceutical research for developing novel active ingredients.

Safety and Hazards

GHS Hazard Statements

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

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

Hazard Classes and Categories

• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• STOT SE 3 (100%)

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