2,6-Difluorobenzoyl Chloride - ≥98% , CAS No.18063-02-0

CAS: 18063-02-0 Cat. No.: D133257 Molecular Weight: 176.55 Beilstein Registry Number: 639438 EC Number: 241-971-2

GRADE & PURITY ≥98%

Synonyms

W-107809 | 2,6-Difluorobenzoyl chloride, 99% | A20286 | 2.6-difluorobenzoyl chloride | AKOS000268644 | 2,6-difluoro benzoylchloride | EN300-1265909 | AS-38671 | D2798 | 2,6-diflourobenzoyl chloride | BBL027303 | DTXSID90170988 | 2,6-diflurobenzoyl chlorid

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

It has been used in: the preparation of series of novel 2-aryl substituted 4H-3,1-benzoxazin-4-ones; regioselective synthesis of 3,6-disubstituted-2-aminoimidazo[1,2-a]pyridine; Friedel-Crafts acylation reaction of toluene, anisol, thioanisol, 4-phenoxyacetophenone and N,N-diacetyl-4-phenoxyaniline

Specifications

Synonyms

W-107809 | 2, 6-Difluorobenzoyl chloride, 99% | A20286 | 2.6-difluorobenzoyl chloride | AKOS000268644 | 2, 6-difluoro benzoylchloride | EN300-1265909 | AS-38671 | D2798 | 2, 6-diflourobenzoyl chloride | BBL027303 | DTXSID90170988 | 2, 6-diflurobenzoyl chlorid

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C(=C1)F)C(=O)Cl)F
• IUPAC Name: 2,6-difluorobenzoyl chloride
• InChIKey: QRHUZEVERIHEPT-UHFFFAOYSA-N
• INCHI: 1S/C7H3ClF2O/c8-7(11)6-4(9)2-1-3-5(6)10/h1-3H
• Isomeric SMILES: C1=CC(=C(C(=C1)F)C(=O)Cl)F
• WGK Germany: 1
• UN Number: 2920
• Packing Group: II
• Molecular Weight: 176.55
• Beilstein: 639438
• Reaxy-Rn: 639438
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=639438&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 2-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: 2-halobenzoic acids and derivatives
• Alternative Parents: Benzoyl derivatives Fluorobenzenes Aryl fluorides Vinylogous halides Acyl chlorides Organooxygen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Vinylogous halide - Acyl halide - Acyl chloride - Organofluoride - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-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

• Sensitivity: Moisture Sensitive
• Refractive Index: 1.501
• Flash Point(°C): 46 °C
• Boil Point(°C): 72-77 °C/13 mmHg
• 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. Jierui Song, Yiming Xiao, Lei Zhang, Jun Xiang, Na Tang, Penggao Cheng, Jianping Zhang, Songbo Wang, Wei Du.  (2021)  Macromolecule sulfonated Poly(ether ether ketone) crosslinked poly(4,4′-diphenylether-5,5′-bibenzimidazole) proton exchange membranes: Broaden the temperature application range and enhanced mechanical properties.  INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,      [PMID:] [10.1016/j.ijhydene.2021.06.055]

2. Yanyan Li, Yan Zhou, Xiaoteng Jia, Xincai Liu, Ce Wang, Danming Chao.  (2017)  Synthesis and electrochromic performance of oligoaniline-containing polyureas capped with various functional groups.  JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY,  56  (4): (412-419).  [PMID:] [10.1002/pola.28908]

3. Li Yanyan, Yin Mingying, Yan Ying, Wang Ce, Liu Xincai, Chao Danming.  (2017)  Synthesis and characterization of electrochromic polyurea containing oligoanilines and silicon groups.  MACROMOLECULAR RESEARCH,  25  (12): (1153-1157).  [PMID:] [10.1007/s13233-017-5157-y]