Cas no 127163-51-3 (2,2-Difluoro-1,3-benzodioxole-5-carbonyl chloride)

2,2-Difluoro-1,3-benzodioxole-5-carbonyl chloride is a fluorinated aromatic acyl chloride derivative, primarily employed as a versatile intermediate in organic synthesis. Its key advantages include high reactivity due to the carbonyl chloride group, enabling efficient acylation reactions with nucleophiles such as amines or alcohols. The difluorobenzodioxole moiety enhances stability and imparts unique electronic properties, making it valuable in pharmaceutical and agrochemical applications. The compound's structural features also contribute to improved metabolic stability in derived molecules. It is typically handled under anhydrous conditions to prevent hydrolysis. Suitable for use in controlled environments, this reagent facilitates the synthesis of complex fluorinated compounds with precision.
2,2-Difluoro-1,3-benzodioxole-5-carbonyl chloride structure
127163-51-3 structure
Product Name:2,2-Difluoro-1,3-benzodioxole-5-carbonyl chloride
CAS No:127163-51-3
MF:C8H3ClF2O3
MW:220.557428598404
MDL:MFCD01631475
CID:63860
PubChem ID:2774064
Update Time:2025-05-20

2,2-Difluoro-1,3-benzodioxole-5-carbonyl chloride Chemical and Physical Properties

Names and Identifiers

    • 2,2-Difluorobenzo[d][1,3]dioxole-5-carbonyl chloride
    • 2,2-DIFLUO-1,3-BENZODIOXOLE-5-CARBONYL CHLORIDE
    • 2,2-Difluoro-1,3-benzodioxole-5-carbonyl chloride
    • 1,3-Benzodioxole-5-carbonylchloride,2,2-difluoro
    • 2,2-diflouro-benzo[1,3]dioxole 5-carbonyl chloride
    • 2,2-difluorobenzo[1,3]dioxole-5-carbonyl chloride
    • PC0220
    • 2,2-DIFLUOROBENZODIOXOLE-5-CARBONYLCHLORIDE
    • 5-(Chlorocarbonyl)-2,2-difluoro-1,3-benzodioxole, 3,4-(Difluoromethylenedioxy)benzoyl chloride
    • MFCD01631475
    • 127163-51-3
    • AKOS015853292
    • BS-20558
    • DTXSID10378868
    • 1,3-Benzodioxole-5-carbonyl chloride, 2,2-difluoro-
    • 2,2-Difluorobenzo[d][1,3]dioxole-5-carbonylchloride
    • 2,2-bis(fluoranyl)-1,3-benzodioxole-5-carbonyl chloride
    • 2,2-Difluoro-1,3-benzodioxole-5-carbonylchloride
    • FT-0609228
    • SCHEMBL1257050
    • A805651
    • 2,2-DIFLUORO-1,3-BENZODIOXOLE-5-CARBONYL CHLORIDE 97%
    • DB-041853
    • MDL： MFCD01631475
    • Inchi： 1S/C8H3ClF2O3/c9-7(12)4-1-2-5-6(3-4)14-8(10,11)13-5/h1-3H
    • InChI Key： TWAYOQDEKAESKD-UHFFFAOYSA-N
    • SMILES： ClC(C1C=CC2=C(C=1)OC(O2)(F)F)=O

Computed Properties

  • Exact Mass: 219.97400
  • Monoisotopic Mass: 219.974
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 1
  • Complexity: 259
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 3
  • Topological Polar Surface Area: 35.5?2

Experimental Properties

  • Density: 1.66
  • Boiling Point: 44.5°Cat760mmHg
  • Flash Point: 2°C
  • Refractive Index: 1.5095
  • PSA: 35.53000
  • LogP: 2.38710

2,2-Difluoro-1,3-benzodioxole-5-carbonyl chloride Security Information

  • Hazard Statement： Corrosive
  • Hazardous Material transportation number：UN 3265
  • Hazard Category Code： 34
  • Safety Instruction： S26-S36/37/39-S45
  • Hazardous Material Identification： C
  • HazardClass：CORROSIVE
  • Risk Phrases：R34
  • Safety Term：S26;S36/37/39;S45

2,2-Difluoro-1,3-benzodioxole-5-carbonyl chloride Customs Data

  • HS CODE：2932999099
  • Customs Data：

    China Customs Code:

    2932999099

    Overview:

    2932999099. Other heterocyclic compounds containing only oxygen heteroatoms. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2932999099. other heterocyclic compounds with oxygen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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2,2-Difluoro-1,3-benzodioxole-5-carbonyl chloride Production Method

2,2-Difluoro-1,3-benzodioxole-5-carbonyl chloride Related Literature

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Additional information on 2,2-Difluoro-1,3-benzodioxole-5-carbonyl chloride

Comprehensive Overview of 2,2-Difluoro-1,3-benzodioxole-5-carbonyl chloride (CAS No. 127163-51-3)

2,2-Difluoro-1,3-benzodioxole-5-carbonyl chloride (CAS No. 127163-51-3) is a highly specialized fluorinated organic compound widely utilized in pharmaceutical intermediates, agrochemical synthesis, and advanced material science. Its unique benzodioxole backbone combined with difluoro and carbonyl chloride functional groups makes it a versatile building block for designing molecules with enhanced stability and reactivity. Researchers and industries increasingly focus on fluorinated compounds due to their applications in drug discovery, where fluorine atoms improve metabolic stability and bioavailability.

In recent years, the demand for fluorinated aromatic compounds like 2,2-Difluoro-1,3-benzodioxole-5-carbonyl chloride has surged, driven by trends in sustainable chemistry and green synthesis. A common query among chemists is: "How does fluorination impact the reactivity of benzodioxole derivatives?" Studies reveal that the difluoro substitution at the 2-position significantly alters electronic density, facilitating selective reactions such as nucleophilic acyl substitutions—critical for producing amides or esters under mild conditions.

The compound’s carbonyl chloride group is pivotal for cross-coupling reactions, a hotspot in modern organic synthesis. With the rise of AI-assisted molecular design, platforms now predict optimal reaction pathways for derivatives of 127163-51-3, addressing frequent searches like "efficient methods to derivatize benzodioxole carbonyl chlorides." This aligns with industry needs for scalable, low-waste processes, emphasizing catalysts like palladium complexes or photoredox systems.

Another trending topic is the role of 2,2-Difluoro-1,3-benzodioxole-5-carbonyl chloride in high-performance polymers. Its incorporation into polyimides or epoxy resins enhances thermal resistance and dielectric properties—key for electronics and aerospace materials. Engineers often explore "fluorinated benzodioxole monomers for flexible electronics," reflecting its relevance in next-gen wearable technology and 5G infrastructure.

From an analytical perspective, GC-MS and NMR are standard techniques for verifying the purity of CAS No. 127163-51-3. Questions like "How to characterize trace impurities in fluorinated carbonyl chlorides?" underscore the importance of robust QC protocols. Suppliers now leverage HPLC-UV/IR to meet stringent regulatory standards, particularly in pharmaceutical GMP environments.

Environmental considerations also shape discussions around fluorinated intermediates. While 127163-51-3 itself isn’t classified as hazardous, its synthesis often involves solvents like dichloromethane, prompting research into biodegradable alternatives. This resonates with the broader push for "green fluorination techniques," a top search among academic and industrial chemists.

In summary, 2,2-Difluoro-1,3-benzodioxole-5-carbonyl chloride exemplifies the intersection of innovation and practicality in fluorine chemistry. Its applications span life sciences, materials engineering, and sustainable manufacturing, making it a compound of enduring interest. As synthetic methodologies evolve, so too will its utility in addressing global technological challenges.

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