Cas no 1131615-06-9 (3-Bromo-4-butylbenzoic acid)

3-Bromo-4-butylbenzoic acid is a brominated benzoic acid derivative featuring a butyl substituent at the 4-position. This compound serves as a versatile intermediate in organic synthesis, particularly in the preparation of pharmaceuticals, agrochemicals, and specialty materials. The bromine atom at the 3-position enhances its reactivity, enabling efficient cross-coupling reactions such as Suzuki or Heck couplings. The butyl group contributes to improved lipophilicity, making it valuable in designing compounds with tailored solubility and bioavailability. Its high purity and stability under standard conditions ensure reliable performance in synthetic applications. The structural features of 3-Bromo-4-butylbenzoic acid make it a useful building block for constructing complex molecules in medicinal chemistry and material science.
3-Bromo-4-butylbenzoic acid structure
3-Bromo-4-butylbenzoic acid structure
Product Name:3-Bromo-4-butylbenzoic acid
CAS No:1131615-06-9
MF:C11H13BrO2
MW:257.123722791672
MDL:MFCD11110866
CID:1030510
PubChem ID:44828830
Update Time:2025-07-02

3-Bromo-4-butylbenzoic acid Chemical and Physical Properties

Names and Identifiers

    • 3-Bromo-4-butylbenzoic acid
    • 1131615-06-9
    • A802948
    • DTXSID30660919
    • 3-bromo-4-butyl-benzoic acid
    • 3-Bromo-4-butylbenzoicacid
    • DB-060465
    • AKOS015843239
    • MDL： MFCD11110866
    • Inchi： 1S/C11H13BrO2/c1-2-3-4-8-5-6-9(11(13)14)7-10(8)12/h5-7H,2-4H2,1H3,(H,13,14)
    • InChI Key： JGMIAEMRHOLOPC-UHFFFAOYSA-N
    • SMILES： BrC1C=C(C(=O)O)C=CC=1CCCC

Computed Properties

  • Exact Mass: 256.00989g/mol
  • Monoisotopic Mass: 256.00989g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 4
  • Complexity: 194
  • 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
  • Topological Polar Surface Area: 37.3?2

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