2-(4-Chlorophenyl)-5'-fluoro-2'-hydroxyacetophenone - ≥95% , CAS No.527751-48-0

CAS: 527751-48-0 Cat. No.: C1345370 분자식: C₁₄H₁₀ClFO₂ 분자량: 264.68 PubChem CID: 2778587

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

사양 및 순도

≥95%

보관 조건

Room temperature

배송

Normal

순수함

≥95%

이름과 식별자

• 정식 스마일: C1=CC(=CC=C1CC(=O)C2=C(C=CC(=C2)F)O)Cl
• IUPAC Name: 2-(4-chlorophenyl)-1-(5-fluoro-2-hydroxyphenyl)ethanone
• InChIKey: DEQFRUBBOCSQOC-UHFFFAOYSA-N
• INCHI: 1S/C14H10ClFO2/c15-10-3-1-9(2-4-10)7-14(18)12-8-11(16)5-6-13(12)17/h1-6,8,17H,7H2
• 이성체 SMILES: C1=CC(=CC=C1CC(=O)C2=C(C=CC(=C2)F)O)Cl
• PubChem CID: 2778587
• 분자량: 264.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Alkyl-phenylketones P-fluorophenols Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Aryl chlorides Vinylogous acids Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Alkyl-phenylketone - Phenylketone - 4-halophenol - Benzoyl - 4-fluorophenol - Aryl ketone - Aryl alkyl ketone - Chlorobenzene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Fluorobenzene - Halobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Aryl fluoride - Vinylogous acid - Ketone - Organohalogen compound - Organochloride - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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: 264.680 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 264.035 Da
• Monoisotopic Mass: 264.035 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 290.000
• 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