2-Chloro-3-(1,3-dioxolan-2-yl)-6-fluorobenzaldehyde - ≥95% , CAS No.924626-80-2

CAS: 924626-80-2 Cat. No.: C980302 Molecular Weight: 230.620

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COC(O1)C2=C(C(=C(C=C2)F)C=O)Cl
• IUPAC Name: 2-chloro-3-(1,3-dioxolan-2-yl)-6-fluorobenzaldehyde
• InChIKey: LYMDICROKQTMLL-UHFFFAOYSA-N
• INCHI: 1S/C10H8ClFO3/c11-9-6(10-14-3-4-15-10)1-2-8(12)7(9)5-13/h1-2,5,10H,3-4H2
• Molecular Weight: 230.620

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Benzaldehydes Fluorobenzenes Chlorobenzenes Aryl fluorides Aryl chlorides Vinylogous halides 1,3-dioxolanes Oxacyclic compounds Acetals Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzaldehyde - Benzoyl - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl-aldehyde - Aryl chloride - Aryl fluoride - Aryl halide - Vinylogous halide - Meta-dioxolane - Oxacycle - Organoheterocyclic compound - Acetal - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aldehyde - Organohalogen compound - Organochloride - Organofluoride - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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

Chemical and Physical Properties

• Molecular Weight: 230.620 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 230.015 Da
• Monoisotopic Mass: 230.015 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 233.000
• 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