Cas no 111857-42-2 (Cyclohexanecarboxylicacid, 2-(4-fluorobenzoyl)-, (1R,2R)-rel-)

Cyclohexanecarboxylicacid, 2-(4-fluorobenzoyl)-, (1R,2R)-rel- structure
111857-42-2 structure
Product Name:Cyclohexanecarboxylicacid, 2-(4-fluorobenzoyl)-, (1R,2R)-rel-
CAS No:111857-42-2
MF:C14H15FO3
MW:250.265507936478
CID:187268
PubChem ID:2725093
Update Time:2025-04-19

Cyclohexanecarboxylicacid, 2-(4-fluorobenzoyl)-, (1R,2R)-rel- Chemical and Physical Properties

Names and Identifiers

    • Cyclohexanecarboxylicacid, 2-(4-fluorobenzoyl)-, (1R,2R)-rel-
    • trans-2-(4-Fluorobenzoyl)cyclohexane-1-carboxylic acid
    • TRANS-2-(4-FLUOROBENZOYL)-1-CYCLOHEXANE-CARBOXYLIC ACID, 99
    • trans-2-(4-fluorobenzoyl)cyclohexane-1-carboxylicacid
    • AKOS016017497
    • MFCD00800526
    • (1R,2R)-2-(4-Fluorobenzoyl)cyclohexanecarboxylic acid
    • 2361922-51-0
    • 111857-42-2
    • (1R,2R)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid
    • MDL： MFCD00800526
    • Inchi： 1S/C14H15FO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h5-8,11-12H,1-4H2,(H,17,18)/t11-,12-/m1/s1
    • InChI Key： RCCIJJKDNJBQIL-VXGBXAGGSA-N
    • SMILES： FC1C=CC(=CC=1)C([C@@H]1CCCC[C@H]1C(=O)O)=O

Computed Properties

  • Exact Mass: 249.09272
  • Monoisotopic Mass: 249.092698
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 18
  • Rotatable Bond Count: 3
  • Complexity: 316
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 2
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 57.2
  • XLogP3: 2.8

Experimental Properties

  • Color/Form: NA
  • Density: 1.1677 (estimate)
  • Melting Point: 166.5°C
  • Boiling Point: 418.574°C at 760 mmHg
  • Flash Point: 206.946°C
  • PSA: 57.2

Cyclohexanecarboxylicacid, 2-(4-fluorobenzoyl)-, (1R,2R)-rel- Security Information

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abcr
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