Description

4-Tert-butyl-2-iodophenol (CAS No. 38941-98-9) is a high-purity iodinated phenolic compound with the molecular formula C₁₀H₁₃IO. This organoiodine reagent features a tert-butyl group at the para position and an iodine substituent at the ortho position relative to the phenolic hydroxyl group, making it a valuable intermediate in synthetic organic chemistry. The compound is supplied as a crystalline solid with >95% purity (HPLC) and is characterized by ¹H NMR, ¹³C NMR, and mass spectrometry for quality assurance. Ideal for cross-coupling reactions, electrophilic substitutions, and as a building block in pharmaceutical and material science research. Store under inert atmosphere at 2-8°C to maintain stability.

Properties

• CAS Number: 38941-98-9
• Complexity: 150
• IUPAC Name: 4-tert-butyl-2-iodo-phenol
• InChI: InChI=1S/C10H13IO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6,12H,1-3H3
• InChI Key: DTNQNHHVSJPDSG-UHFFFAOYSA-N
• Exact Mass: 276.00111
• Molecular Formula: C10H13IO
• Molecular Weight: 276.11
• SMILES: CC(C)(C)C1=CC(=C(C=C1)O)I
• Topological: 20.2
• Monoisotopic Mass: 276.00111
• Synonyms: 4-tert-butyl-2-iodophenol, 832-574-0, 4-(tert-Butyl)-2-iodophenol, 38941-98-9, MFCD11035758, Phenol, 4-(1,1-dimethylethyl)-2-iodo-, 4-t-butyl-2-iodophenol, SCHEMBL848161, DTXSID70436332, DTNQNHHVSJPDSG-UHFFFAOYSA-N, NBA94198, XH0996, 2-iodo-4-(1,1-dimethylethyl)phenol, AKOS016008298, DS-4245, MB09025, DA-38966, SY211405, CS-0130406, C74982, EN300-268602

Application

4-Tert-butyl-2-iodophenol serves as a key precursor in Suzuki-Miyaura and Ullmann-type coupling reactions for biaryl synthesis. The sterically hindered tert-butyl group enhances regioselectivity in electrophilic aromatic substitutions, while the iodine moiety facilitates metal-catalyzed transformations. Researchers utilize this compound in ligand design for transition metal complexes and as a monomer for functionalized polymers. Its applications extend to the development of liquid crystals and bioactive molecules in medicinal chemistry.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (100%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• STOT SE 3 (100%)

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