3-(3,5-Difluorophenyl)propenol - ≥96% , CAS No.405937-98-6

CAS: 405937-98-6 Cat. No.: D1049012 PubChem CID: 27282124

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥96%

Storage

Room temperature

Reinheit

≥96%

Namen und Kennungen

Kanonisches Lächeln

C1=C(C=C(C=C1F)F)C=CCO

IUPAC Name

(E)-3-(3,5-difluorophenyl)prop-2-en-1-ol

InChIKey

LTGHGWDPLZTILW-OWOJBTEDSA-N

INCHI

1S/C9H8F2O/c10-8-4-7(2-1-3-12)5-9(11)6-8/h1-2,4-6,12H,3H2/b2-1+

Isomere SMILES

C1=C(C=C(C=C1F)F)/C=C/CO

PubChem CID

27282124

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Cinnamyl alcohols

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Cinnamyl alcohols
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamyl alcohols
• Alternative Parents: Styrenes Fluorobenzenes Aryl fluorides Primary alcohols Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamyl alcohol - Styrene - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Hydrocarbon derivative - Organic oxygen compound - Alcohol - Organohalogen compound - Organofluoride - Organooxygen compound - Primary alcohol - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 170.160 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 170.054 Da
• Monoisotopic Mass: 170.054 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 149.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1