Cas no 70728-98-2 (Benzene, 4-(1,1-dimethylethyl)-2-iodo-1-methyl-)

Benzene, 4-(1,1-dimethylethyl)-2-iodo-1-methyl-, is a substituted aromatic compound featuring a tert-butyl group, an iodine substituent, and a methyl group on the benzene ring. Its molecular structure makes it a valuable intermediate in organic synthesis, particularly in cross-coupling reactions such as Suzuki-Miyaura or Sonogashira couplings, where the iodine acts as a reactive leaving group. The tert-butyl group enhances steric hindrance, influencing regioselectivity in further transformations. This compound is typically used in pharmaceutical and materials science research due to its stability and reactivity under controlled conditions. Proper handling is required due to potential sensitivity to light and moisture.
Benzene, 4-(1,1-dimethylethyl)-2-iodo-1-methyl- structure
70728-98-2 structure
Product Name:Benzene, 4-(1,1-dimethylethyl)-2-iodo-1-methyl-
CAS No:70728-98-2
MF:C11H15I
MW:274.141275644302
CID:1746257
PubChem ID:12541272
Update Time:2025-05-28

Benzene, 4-(1,1-dimethylethyl)-2-iodo-1-methyl- Chemical and Physical Properties

Names and Identifiers

    • Benzene, 4-(1,1-dimethylethyl)-2-iodo-1-methyl-
    • 2-iodo-1-methyl-4-tert-butylbenzene
    • 4-tert-butyl-2-iodo-1-methyl-benzene
    • 4-tert-butyl-2-iodotoluene
    • 4-tert-Butyl-2-iodtoluol
    • 4-tert-Butyl-2-jod-1-methyl-benzol
    • 5-t-Butyl-2-methyliodobenzene
    • 4-(tert-butyl)-2-iodo-1-methylbenzene
    • 4-tert-butyl-2-iodo-1-methylbenzene
    • MFCD29096154
    • SCHEMBL12203436
    • 70728-98-2
    • E94350
    • 2-iodo-4-t-butyltoluene
    • Inchi： 1S/C11H15I/c1-8-5-6-9(7-10(8)12)11(2,3)4/h5-7H,1-4H3
    • InChI Key： CNYHEGLUJHGULT-UHFFFAOYSA-N
    • SMILES： IC1=C(C)C=CC(=C1)C(C)(C)C

Computed Properties

  • Exact Mass: 274.02200
  • Monoisotopic Mass: 274.02185g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 0
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 1
  • Complexity: 146
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 4.6
  • Topological Polar Surface Area: 0?2

Experimental Properties

  • PSA: 0.00000
  • LogP: 3.89710

Benzene, 4-(1,1-dimethylethyl)-2-iodo-1-methyl- Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
Aaron
AR022K5S-500mg
4-(Tert-butyl)-2-iodo-1-methylbenzene
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500mg
 $313.00 2023-12-15
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AR022K5S-1g
4-(Tert-butyl)-2-iodo-1-methylbenzene
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Benzene, 4-(1,1-dimethylethyl)-2-iodo-1-methyl- Production Method

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