4-(3-Fluorophenyl)cyclohexanone - ≥95% , CAS No.40503-87-5

CAS: 40503-87-5 Cat. No.: C729455 분자식: C₁₂H₁₃FO 분자량: 192.23 PubChem CID: 18953142

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

사양 및 순도

≥95%

보관 조건

Room temperature

순수함

≥95%

이름과 식별자

• 정식 스마일: C1CC(=O)CCC1C2=CC(=CC=C2)F
• IUPAC Name: 4-(3-fluorophenyl)cyclohexan-1-one
• InChIKey: LIAPPURFKRACQO-UHFFFAOYSA-N
• INCHI: 1S/C12H13FO/c13-11-3-1-2-10(8-11)9-4-6-12(14)7-5-9/h1-3,8-9H,4-7H2
• 이성체 SMILES: C1CC(=O)CCC1C2=CC(=CC=C2)F
• 대체 CAS: 40503-87-5
• PubChem CID: 18953142
• 분자량: 192.23

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Aryl fluorides Cyclic ketones Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Aryl halide - Aryl fluoride - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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

화학 및 물리적 특성

• 분자량: 192.230 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 192.095 Da
• Monoisotopic Mass: 192.095 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 204.000
• 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