Cas no 208665-95-6 (3-Bromo-4-isobutoxybenzonitrile)

3-Bromo-4-isobutoxybenzonitrile is a versatile brominated aromatic compound featuring a benzonitrile core substituted with an isobutoxy group at the 4-position and a bromine atom at the 3-position. This structure imparts unique reactivity, making it valuable as an intermediate in organic synthesis, particularly in pharmaceutical and agrochemical applications. The electron-withdrawing nitrile group enhances its utility in cross-coupling reactions, such as Suzuki or Buchwald-Hartwig couplings, while the isobutoxy moiety offers steric and electronic modulation for tailored reactivity. Its high purity and stability under standard conditions ensure reliable performance in complex synthetic routes. The compound is particularly useful for constructing heterocycles or functionalized aromatic systems in medicinal chemistry research.
3-Bromo-4-isobutoxybenzonitrile structure
208665-95-6 structure
Product Name:3-Bromo-4-isobutoxybenzonitrile
CAS No:208665-95-6
MF:C11H12BrNO
MW:254.12308216095
CID:239242
PubChem ID:46941300
Update Time:2025-07-02

3-Bromo-4-isobutoxybenzonitrile Chemical and Physical Properties

Names and Identifiers

    • 3-Bromo-4-isobutoxybenzonitrile
    • 3-BROMO-4-(2-METHYLPROPOXY)BENZONITRILE
    • Benzonitrile, 3-bromo-4-(2-methylpropoxy)-
    • 3-bromo-4-(2-methylpropoxy)nitrile
    • AG-E-53243
    • AK-39094
    • ANW-66574
    • CTK0J9646
    • SureCN2636175
    • 208665-95-6
    • 4-isobutoxy-3-bromobenzonitrile
    • FT-0686934
    • A1-13103
    • 4-Thiazolidone, 2-imino-
    • A4537
    • Q-103509
    • SCHEMBL2636175
    • KMXCJFAXAMLPTC-UHFFFAOYSA-N
    • DTXSID70677400
    • AKOS015888646
    • DB-002210
    • MDL： MFCD16659828
    • Inchi： 1S/C11H12BrNO/c1-8(2)7-14-11-4-3-9(6-13)5-10(11)12/h3-5,8H,7H2,1-2H3
    • InChI Key： KMXCJFAXAMLPTC-UHFFFAOYSA-N
    • SMILES： BrC1C=C(C#N)C=CC=1OCC(C)C

Computed Properties

  • Exact Mass: 253.01026
  • Monoisotopic Mass: 253.01
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 3
  • Complexity: 221
  • 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
  • Topological Polar Surface Area: 33A^2
  • XLogP3: 3.6

Experimental Properties

  • Density: 1.36
  • Boiling Point: 319.417°C at 760 mmHg
  • Flash Point: 146.978°C
  • Refractive Index: 1.552
  • PSA: 33.02

3-Bromo-4-isobutoxybenzonitrile Security Information

  • Storage Condition：Sealed in dry,2-8°C(BD162520)

3-Bromo-4-isobutoxybenzonitrile Pricemore >>

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