1-(2,5-Dichlorophenyl)-2,2,2-trifluoroethanol , CAS No.1249336-72-8

CAS: 1249336-72-8 Cat. No.: D954008 PubChem CID: 55032216

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

Kanonisches Lächeln

C1=CC(=C(C=C1Cl)C(C(F)(F)F)O)Cl

IUPAC Name

1-(2,5-dichlorophenyl)-2,2,2-trifluoroethanol

InChIKey

ZGRGYDBIORRLOX-UHFFFAOYSA-N

INCHI

1S/C8H5Cl2F3O/c9-4-1-2-6(10)5(3-4)7(14)8(11,12)13/h1-3,7,14H

Isomere SMILES

C1=CC(=C(C=C1Cl)C(C(F)(F)F)O)Cl

PubChem CID

55032216

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Ebene5 Chlorobenzenes
          • Ebene6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Aryl chlorides Secondary alcohols Fluorohydrins Organofluorides Organochlorides Hydrocarbon derivatives Aromatic alcohols Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,4-dichlorobenzene - Aryl chloride - Aryl halide - Fluorohydrin - Halohydrin - Secondary alcohol - Organochloride - Organohalogen compound - Alkyl fluoride - Alcohol - Aromatic alcohol - Hydrocarbon derivative - Organic oxygen compound - Organofluoride - Organooxygen compound - Alkyl halide - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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: 245.020 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 243.967 Da
• Monoisotopic Mass: 243.967 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 198.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1249336-72-8. InChIKey ZGRGYDBIORRLOX-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.