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CS-W001157 4
Total: USD 88.00

4-Isopropoxy-3-methylbenzoic acid

  • CAS No. 856165-81-6

  • Cat. No. CS-0196031
  • Molecule weight194.23
  • Purity95+%
  • MDL No.None

*For research and further manufacturing use only, not for direct human use.

4-Isopropoxy-3-methylbenzoic acid|CS-0196031

Structure of 856165-81-6

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General Information

  • CAS No. 856165-81-6
  • Cat. No. CS-0196031
  • Purity 95+%
  • MDL No. None
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₁H₁₄O₃
  • Molecular Weight 194.23
  • Synonym(s) 3-methyl-4-propan-2-yloxybenzoic acid
  • SMILES CC(C)OC1=CC=C(C=C1C)C(=O)O

Synthesis

  • Route1
    • null|null
      864178-56-3
    • ~79%
    • 4-Isopropoxy-3-methylbenzoic acid|CS-0196031
      856165-81-6

    References

    • VERTEX PHARMACEUTICALS INCORPORATED; HADIDA-RUAH, Sara, Sabina; BINCH, Hayley, Marie; DENINNO, Michael, Paul; FANNING, Lev, Tyler Dewey; FRIEMAN, Bryan, A.; GROOTENHUIS, Peter, Diederik Jan; HILGRAF, Nicole; JOSHI, Pramod; KALLEL, Edward, Adam; PONTILLO, Joseph; SILINA, Alina; SHETH, Urvi, Jagdishbhai; HURLEY, Dennis, James; ARUMUGAM, Vijayalaksmi; MILLER, Mark, Thomas Patent: WO2012/125613 A1, 2012 ; Location in patent: Page/Page column 147 ; WO 2012/125613 A1
  • Route2
    • null|null
      1014691-21-4
    • ~%
    • 4-Isopropoxy-3-methylbenzoic acid|CS-0196031
      856165-81-6

    References

    • ACTELION PHARMACEUTICALS LTD Patent: WO2008/35239 A1, 2008 ; Location in patent: Page/Page column 23 ;
  • Route3

    References

    • VERTEX PHARMACEUTICALS INCORPORATED; HADIDA-RUAH, Sara, Sabina; BINCH, Hayley, Marie; DENINNO, Michael, Paul; FANNING, Lev, Tyler Dewey; FRIEMAN, Bryan, A.; GROOTENHUIS, Peter, Diederik Jan; HILGRAF, Nicole; JOSHI, Pramod; KALLEL, Edward, Adam; PONTILLO, Joseph; SILINA, Alina; SHETH, Urvi, Jagdishbhai; HURLEY, Dennis, James; ARUMUGAM, Vijayalaksmi; MILLER, Mark, Thomas Patent: WO2012/125613 A1, 2012 ; WO 2012/125613 A1

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H315-H319
Precautionary Statements : P264-P280-P302+P352-P362+P364

Quality Control

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Computational Chemistry Data

  • TPSA   46.53
  • LogP   2.48042
  • H_Acceptors   2
  • H_Donors   1
  • Rotatable_Bonds   3

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