Cas no 540787-60-8 (3-(4-oxocyclohexyl)benzonitrile)

3-(4-Oxocyclohexyl)benzonitrile is a versatile cyclohexanone-based nitrile compound, primarily utilized as an intermediate in organic synthesis and pharmaceutical research. Its structure, featuring a ketone-functionalized cyclohexyl ring attached to a benzonitrile group, makes it valuable for constructing complex molecules, particularly in medicinal chemistry. The compound’s reactivity allows for further functionalization, such as reduction, condensation, or nucleophilic addition, enabling its use in the development of bioactive compounds or fine chemicals. Its stability under standard conditions and well-defined purity make it suitable for precise synthetic applications. Researchers favor this intermediate for its balanced lipophilicity and compatibility with diverse reaction conditions.
3-(4-oxocyclohexyl)benzonitrile structure
540787-60-8 structure
Product Name:3-(4-oxocyclohexyl)benzonitrile
CAS No:540787-60-8
MF:C13H13NO
MW:199.248423337936
CID:1587007
PubChem ID:11469695
Update Time:2025-09-27

3-(4-oxocyclohexyl)benzonitrile Chemical and Physical Properties

Names and Identifiers

    • 3-(4-oxocyclohexyl)benzonitrile
    • ZINC21988555
    • 3-(4-OXO-CYCLOHEXYL)-BENZONITRILE
    • Benzonitrile, 3-(4-oxocyclohexyl)-
    • AKOS006290839
    • 4-(3-cyanophenyl)-cyclohexan-1-one
    • AG-F-86815
    • SureCN4674179
    • AGN-PC-009QPB
    • CTK4J9492
    • ZINC21988555; 3-(4-OXO-CYCLOHEXYL)-BENZONITRILE; Benzonitrile, 3-(4-oxocyclohexyl)-; AKOS006290839; 4-(3-cyanophenyl)-cyclohexan-1-one; AG-F-86815; SureCN4674179; AGN-PC-009QPB; CTK4J9492;
    • URIDONFNWGXDHR-UHFFFAOYSA-N
    • 4-(3-cyanophenyl)-cyclohexane-1-one
    • SCHEMBL4674179
    • DTXSID40466868
    • 540787-60-8
    • Inchi： 1S/C13H13NO/c14-9-10-2-1-3-12(8-10)11-4-6-13(15)7-5-11/h1-3,8,11H,4-7H2
    • InChI Key： URIDONFNWGXDHR-UHFFFAOYSA-N
    • SMILES： O=C1CCC(C2C=CC=C(C#N)C=2)CC1

Computed Properties

  • Exact Mass: 199.099714038g/mol
  • Monoisotopic Mass: 199.099714038g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 1
  • Complexity: 278
  • 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: 1.9
  • Topological Polar Surface Area: 40.9?2

3-(4-oxocyclohexyl)benzonitrile Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
Alichem
A010043945-1g
3-(4-Oxocyclohexyl)benzonitrile
 540787-60-8 95%
1g
 $1340.00 2023-09-01

3-(4-oxocyclohexyl)benzonitrile Related Literature

540787-60-8 (3-(4-oxocyclohexyl)benzonitrile) Related Products

Recommended suppliers
PRIBOLAB PTE.LTD
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Reagent
PRIBOLAB PTE.LTD
Jinan Hanyu Chemical Co.,Ltd.
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Bulk
Jinan Hanyu Chemical Co.,Ltd.
Zhengzhou Baoyu Pharmaceutical Co., Ltd.
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Bulk
Zhengzhou Baoyu Pharmaceutical Co., Ltd.
HANGZHOU BAIS CHEMICAL TECHNOLOGY CO., LTD.
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Reagent
HANGZHOU BAIS CHEMICAL TECHNOLOGY CO., LTD.
Hunan Well Medicine Synthesis Technology Co., Ltd.
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Reagent
Hunan Well Medicine Synthesis Technology Co., Ltd.