4-(3-chlorophenyl)-4-(dimethylamino)cyclohexan-1-one - ≥97% , CAS No.65619-53-6

CAS: 65619-53-6 Cat. No.: C634306 分子式: C₁₄H₁₈ClNO 分子量: 251.75 PubChem CID: 12595649

GRADE & PURITY ≥97%

Synonyms

4-(3-Chlorophenyl)-4-(dimethylamino)cyclohexanone | PS-16763 | SCHEMBL11095398 | Cyclohexanone,4-(3-chlorophenyl)-4-(dimethylamino)- | SB13827 | Cyclohexanone, 4-(3-chlorophenyl)-4-(dimethylamino)- | 4-(3-chlorophenyl)-4-(dimethylamino)cyclohexan-1-one |

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

4-(3-Chlorophenyl)-4-(dimethylamino)cyclohexanone | PS-16763 | SCHEMBL11095398 | Cyclohexanone,4-(3-chlorophenyl)-4-(dimethylamino)- | SB13827 | Cyclohexanone, 4-(3-chlorophenyl)-4-(dimethylamino)- | 4-(3-chlorophenyl)-4-(dimethylamino)cyclohexan-1-one |

仕様と純度

≥97%

保管条件

Room temperature

入荷

Normal

純度

≥97%

名前と識別子

カノニカル・スマイル

CN(C)C1(CCC(=O)CC1)C2=CC(=CC=C2)Cl

IUPAC Name

4-(3-chlorophenyl)-4-(dimethylamino)cyclohexan-1-one

InChIKey

RYIXLNLJRGYTQM-UHFFFAOYSA-N

INCHI

1S/C14H18ClNO/c1-16(2)14(8-6-13(17)7-9-14)11-4-3-5-12(15)10-11/h3-5,10H,6-9H2,1-2H3

異性体SMILES

CN(C)C1(CCC(=O)CC1)C2=CC(=CC=C2)Cl

代替CAS番号

65619-53-6

PubChem CID

12595649

分子量

251.75

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Aralkylamines Aryl chlorides Trialkylamines Cyclic ketones Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Aralkylamine - Aryl chloride - Aryl halide - Ketone - Cyclic ketone - Tertiary aliphatic amine - Tertiary amine - Amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

作用メカニズム

化学的性質と物理的性質

• 分子量: 251.750 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 251.108 Da
• Monoisotopic Mass: 251.108 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 280.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1