4,4-Difluor-1-(hydroxymethyl)cyclohexan-1-ol - ≥97% , CAS No.1256545-48-8

CAS: 1256545-48-8 Cat. No.: D173009 Summenformel: C₇H₁₂F₂O₂ Molekulargewicht: 166.1658

GRADE & PURITY ≥97%

Synonyms

AS-52016 | SB84019 | SCHEMBL128411 | P14149 | 1256545-48-8 | Cyclohexanemethanol, 4,4-difluoro-1-hydroxy- | 4,4-difluoro-1-(hydroxymethyl)cyclohexan-1-ol | AKOS025289879 | 4,4-difluoro-1-(hydroxymethyl)cyclohexanol | DTXSID501270407 | 4,4-Difluoro-1-hydro

Storage

Raumtemperatur

Shipped In

Normal

Specifications

Synonyme

AS-52016 | SB84019 | SCHEMBL128411 | P14149 | 1256545-48-8 | Cyclohexanemethanol, 4,4-difluoro-1-hydroxy- | 4,4-difluoro-1-(hydroxymethyl)cyclohexan-1-ol | AKOS025289879 | 4,4-difluoro-1-(hydroxymethyl)cyclohexanol | DTXSID501270407 | 4,4-Difluoro-1-hydro

Spezifikationen & Reinheit

≥97%

Storage

Raumtemperatur

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: C1CC(CCC1(CO)O)(F)F
• IUPAC Name: 4,4-difluoro-1-(hydroxymethyl)cyclohexan-1-ol
• InChIKey: UWQNBBJRNAMXKK-UHFFFAOYSA-N
• INCHI: 1S/C7H12F2O2/c8-7(9)3-1-6(11,5-10)2-4-7/h10-11H,1-5H2
• Isomere SMILES: C1CC(CCC1(CO)O)(F)F
• Molekulargewicht: 166.1658
• Reaxy-Rn: 20907800
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20907800&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Alcohols and polyols
        • Ebene5 Secondary alcohols
          • Ebene6 Cyclohexanols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Secondary alcohols
• Direct Parent: Cyclohexanols
• Alternative Parents: Cyclohexyl halides Tertiary alcohols Cyclic alcohols and derivatives 1,2-diols Primary alcohols Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexyl halide - Cyclohexanol - Tertiary alcohol - Cyclic alcohol - 1,2-diol - Hydrocarbon derivative - Primary alcohol - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aliphatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as cyclohexanols. These are compounds containing an alcohol group attached to a cyclohexane 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: 166.170 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 166.081 Da
• Monoisotopic Mass: 166.081 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 137.000
• 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