5-[2-Chloro-5-(trifluoromethyl)phenyl]furfural - ≥97% , CAS No.259196-40-2

CAS: 259196-40-2 Cat. No.: C469008 Molecular Weight: 274.62 EC Number: 685-905-4

GRADE & PURITY ≥97%

Synonyms

AB01331665-02 | 5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbaldehyde | 5-[2-chloro-5-(trifluoromethyl)pheny]-2-furaldehyde | 5-(2-Chloro-5-(trifluoromethyl)phenyl)furan-2-carbaldehyde | VS-01704 | 5-[2-Chloro-5-(trifluoromethyl)phenyl]-2-furancarbox

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

AB01331665-02 | 5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbaldehyde | 5-[2-chloro-5-(trifluoromethyl)pheny]-2-furaldehyde | 5-(2-Chloro-5-(trifluoromethyl)phenyl)furan-2-carbaldehyde | VS-01704 | 5-[2-Chloro-5-(trifluoromethyl)phenyl]-2-furancarbox

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1C(F)(F)F)C2=CC=C(O2)C=O)Cl
• IUPAC Name: 5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbaldehyde
• InChIKey: BDUFOVWZBTVLPY-UHFFFAOYSA-N
• INCHI: 1S/C12H6ClF3O2/c13-10-3-1-7(12(14,15)16)5-9(10)11-4-2-8(6-17)18-11/h1-6H
• Isomeric SMILES: C1=CC(=C(C=C1C(F)(F)F)C2=CC=C(O2)C=O)Cl
• WGK Germany: 3
• Molecular Weight: 274.62
• Reaxy-Rn: 10259939
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10259939&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Chlorobenzenes Aryl-aldehydes Aryl chlorides Heteroaromatic compounds Furans Oxacyclic compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Chlorobenzene - Halobenzene - Aryl-aldehyde - Aryl chloride - Aryl halide - Heteroaromatic compound - Furan - Oxacycle - Organoheterocyclic compound - Organochloride - Organohalogen compound - Alkyl fluoride - Aldehyde - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Organofluoride - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 59 - 63 °C
• Molecular Weight: 274.620 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 274.001 Da
• Monoisotopic Mass: 274.001 Da
• Topological Polar Surface Area: 30.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 308.000
• 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