ST51042142 - ≥95% , CAS No.19962-21-1

CAS: 19962-21-1 Cat. No.: S1347832 Summenformel: C₁₃H₁₁FO Molekulargewicht: 202.228 EG-Nummer: 674-112-9 PubChem CID: 2760895

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: C1=CC=C(C=C1)OCC2=CC(=CC=C2)F
• IUPAC Name: 1-fluoro-3-(phenoxymethyl)benzene
• InChIKey: CZGNXONBQOCVJM-UHFFFAOYSA-N
• INCHI: 1S/C13H11FO/c14-12-6-4-5-11(9-12)10-15-13-7-2-1-3-8-13/h1-9H,10H2
• Isomere SMILES: C1=CC=C(C=C1)OCC2=CC(=CC=C2)F
• PubChem CID: 2760895
• Molekulargewicht: 202.228

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Fluorobenzenes Alkyl aryl ethers Aryl fluorides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Halobenzene - Fluorobenzene - Alkyl aryl ether - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 202.220 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 202.079 Da
• Monoisotopic Mass: 202.079 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 177.000
• 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

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