3,5-Difluorobenzoyl Chloride - ≥98%(GC) , CAS No.129714-97-2

CAS: 129714-97-2 Cat. No.: D154514 Molecular Weight: 176.55 EC Number: 627-835-9

GRADE & PURITY ≥98%(GC)

Synonyms

SCHEMBL114867 | AKOS007930880 | AMY40608 | 3,5difluorobenzoyl chloride | 3,5-Difluorobenzoyl chloride | 3,5-di-fluorobenzoyl chloride | 3,5-difluoro-benzoyl chloride | D3407 | 3,5-difluorobenzoic acid chloride | 3,5-difluoro-benzoic acid chloride | A80596

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

application：

3,5-Difluorobenzoyl chloride was used in the synthesis of AMPA (α-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid) potentiator LY450108-[14C] containing 14C-label attached to the chiral center of the molecule.

Specifications

Synonyms

SCHEMBL114867 | AKOS007930880 | AMY40608 | 3, 5difluorobenzoyl chloride | 3, 5-Difluorobenzoyl chloride | 3, 5-di-fluorobenzoyl chloride | 3, 5-difluoro-benzoyl chloride | D3407 | 3, 5-difluorobenzoic acid chloride | 3, 5-difluoro-benzoic acid chloride | A80596

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504757288
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757288
• Canonical Smiles: C1=C(C=C(C=C1F)F)C(=O)Cl
• IUPAC Name: 3,5-difluorobenzoyl chloride
• InChIKey: OYZWEOORLJBPMA-UHFFFAOYSA-N
• INCHI: 1S/C7H3ClF2O/c8-7(11)4-1-5(9)3-6(10)2-4/h1-3H
• Isomeric SMILES: C1=C(C=C(C=C1F)F)C(=O)Cl
• WGK Germany: 3
• Molecular Weight: 176.55
• Reaxy-Rn: 4307685
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4307685&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 3-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 3-halobenzoic acids and derivatives
• Alternative Parents: Benzoyl derivatives Fluorobenzenes Aryl fluorides Acyl chlorides Organooxygen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Acyl halide - Acyl chloride - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organofluoride - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene 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

Chemical and Physical Properties

• Solubility: It reacts with water.
• Sensitivity: Moisture sensitive
• Refractive Index: 1.5010 to 1.5050
• Flash Point(°F): 156.2 °F
• Flash Point(°C): 69 ℃
• Melt Point(°C): 173-175℃
• Molecular Weight: 176.550 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 175.984 Da
• Monoisotopic Mass: 175.984 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 153.000
• 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

References

1. Guangming Yan, Haoran Lu, Shushan Yuan, Xiao Deng, Junyong Zhu, Gang Zhang.  (2023)  Side grafting tertiary amine in polyaryl ether sulfone membranes for reversible-multiple separations.  JOURNAL OF MEMBRANE SCIENCE,      [PMID:] [10.1016/j.memsci.2023.121641]