Cas no 7452-59-7 (n-Octyl Chloroformate)

n-Octyl Chloroformate (C?H??OCOCl) is a versatile alkyl chloroformate ester widely used as an intermediate in organic synthesis, particularly for introducing the n-octyloxycarbonyl (Octyl-OCO-) protecting group. Its key advantages include high reactivity with nucleophiles, enabling efficient acylation of amines, alcohols, and thiols under mild conditions. The compound is valued for its role in peptide coupling and derivatization reactions, offering selectivity and controlled reaction kinetics. Its hydrophobic n-octyl chain enhances solubility in nonpolar solvents, facilitating phase-separation workflows. Proper handling under anhydrous conditions is essential due to moisture sensitivity. Applications extend to pharmaceuticals, agrochemicals, and specialty polymer synthesis.
n-Octyl Chloroformate structure
n-Octyl Chloroformate structure
Product Name:n-Octyl Chloroformate
CAS No:7452-59-7
MF:C9H17ClO2
MW:192.683082342148
MDL:MFCD00000652
CID:570362
PubChem ID:87565806
Update Time:2025-10-11

n-Octyl Chloroformate Chemical and Physical Properties

Names and Identifiers

    • Carbonochloridic acid,octyl ester
    • n-Octyl Chloroformate
    • octyl carbonochloridate
    • CHLOROFORMIC ACID N-OCTYL ESTER
    • octyl chloroformate
    • Carbonochloridic acid octyl ester
    • InChI=1/C9H17ClO2/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2,1H3
    • 7452-59-7
    • 6TN2WP97MB
    • DTXSID9064710
    • starbld0016564
    • SCHEMBL184446
    • Carbonochloridic acid, octyl ester
    • n-octylchloroformate
    • EINECS 231-224-9
    • VFXVAXFIFHSGNR-UHFFFAOYSA-
    • 1-Octyl chloroformate
    • FT-0636491
    • D89288
    • CHLOROFORMICACIDN-OCTYLESTER
    • MFCD00000652
    • Octyl chloridocarbonate #
    • AMY4096
    • Octyl chloroformate, 97%
    • NS00037629
    • octyl chlorocarboxylate
    • DB-055888
    • Chloroformic Acid Octyl Ester; 1-OctylChloroformate; Octyl Chloroformate; n-Octyl Chloroformate
    • MDL: MFCD00000652
    • Inchi: 1S/C9H17ClO2/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2,1H3
    • InChI Key: VFXVAXFIFHSGNR-UHFFFAOYSA-N
    • SMILES: ClC(=O)OCCCCCCCC

Computed Properties

  • Exact Mass: 192.09200
  • Monoisotopic Mass: 192.092
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 8
  • Complexity: 115
  • 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
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: nothing
  • Topological Polar Surface Area: 26.3A^2

Experimental Properties

  • Color/Form: colorless liquid
  • Density: 0.984
  • Boiling Point: 123°C/30mmHg(lit.)
  • Flash Point: 75 °C
  • Refractive Index: 1.43-1.432
  • PSA: 26.30000
  • LogP: 3.72230
  • Solubility: Insoluble in water
  • Vapor Pressure: 0.2±0.4 mmHg at 25°C

n-Octyl Chloroformate Security Information

n-Octyl Chloroformate Customs Data

  • HS CODE:2915900090
  • Customs Data:

    China Customs Code:

    2915900090

    Overview:

    2915900090. Other saturated acyclic monocarboxylic acids and their anhydrides(Acyl halide\Peroxygenation)Chemicals\Peroxy acid and its halogenation\nitrification\sulfonation\Nitrosative derivative. VAT:17.0%. Tax refund rate:9.0%. Regulatory conditions:AB(Customs clearance form for Inbound Goods,Customs clearance form for outbound goods). MFN tariff:5.5%. general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Regulatory conditions:

    A.Customs clearance form for Inbound Goods
    B.Customs clearance form for outbound goods

    Inspection and quarantine category:

    R.Sanitary supervision and inspection of imported food
    S.Sanitary supervision and inspection of exported food
    M.Import commodity inspection
    N.Export commodity inspection

    Summary:

    2915900090 other saturated acyclic monocarboxylic acids and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) MFN tariff:5.5% General tariff:30.0%

n-Octyl Chloroformate Pricemore >>

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Additional information on n-Octyl Chloroformate

Introduction to N-Octyl Chloroformate (CAS No. 7452-59-7) in Modern Chemical Research

N-Octyl Chloroformate, with the chemical formula C?H??ClO? and CAS number 7452-59-7, is a significant compound in the field of organic synthesis and pharmaceutical development. This octyl ester of chloroformic acid has garnered considerable attention due to its versatile applications in chemical modifications, particularly in the synthesis of active pharmaceutical ingredients (APIs) and specialty chemicals. The compound’s unique structural properties, characterized by a long hydrocarbon chain and a reactive chloroformate group, make it an invaluable reagent in various synthetic pathways.

The CAS No. 7452-59-7 identifier is a crucial reference point for researchers and industrial chemists, ensuring precise identification and handling of this chemical. N-Octyl Chloroformate is primarily utilized as an acylating agent, facilitating the introduction of ester functionalities into molecules. This capability is particularly relevant in drug discovery, where ester-linked compounds often exhibit enhanced bioavailability and metabolic stability. Recent advancements in medicinal chemistry have highlighted the role of such derivatives in developing novel therapeutic agents.

In the realm of pharmaceutical research, N-Octyl Chloroformate has been explored for its potential in modifying peptide and protein-based drugs. The long alkyl chain of the octyl group provides favorable solubility characteristics, making it suitable for formulation studies aimed at improving drug delivery systems. For instance, researchers have investigated its use in creating prodrugs that release active pharmaceutical ingredients under specific physiological conditions. Such innovations align with the growing demand for targeted therapies that enhance efficacy while minimizing side effects.

Moreover, the reactivity of the chloroformate moiety in N-Octyl Chloroformate allows for efficient coupling reactions with nucleophiles, including amines and alcohols. This property has been leveraged in the synthesis of complex molecules, such as conjugates used in immunotherapy. Recent studies have demonstrated its utility in generating antibody-drug conjugates (ADCs), where precise chemical linkers are essential for ensuring controlled drug release at tumor sites. The stability and reactivity profile of CAS No 7452-59-7 make it a preferred choice for such high-value applications.

Industrial applications of N-Octyl Chloroformate extend beyond pharmaceuticals into agrochemicals and polymer science. In agrochemical research, derivatives of this compound have been examined for their role as intermediates in synthesizing herbicides and fungicides. The octyl group’s hydrophobic nature enhances the lipophilicity of these derivatives, improving their absorption and translocation within plant tissues. Similarly, in polymer chemistry, N-Octyl Chloroformate has been employed to modify polymeric materials, imparting specific functional properties that are critical for advanced material applications.

The safety and handling protocols for CAS No 7452-59-7 are rigorously followed in research laboratories to ensure optimal performance without compromising personnel safety. While it is not classified as a hazardous substance under standard regulatory frameworks, proper ventilation and personal protective equipment (PPE) are recommended during its use to mitigate any potential exposure risks. This aligns with global best practices in chemical management, emphasizing both efficiency and safety.

Recent breakthroughs in synthetic methodologies have further expanded the utility of N-Octyl Chloroformate. Researchers have developed novel catalytic systems that enhance the efficiency of chloroformate-based reactions, reducing byproduct formation and improving yield rates. These advancements are particularly significant in large-scale production scenarios, where cost-effectiveness and sustainability are paramount considerations. The integration of green chemistry principles into these processes underscores the industry’s commitment to environmentally responsible practices.

The role of N-Octyl Chloroformate (CAS No 7452-59-7) in academic research continues to evolve with emerging technologies such as flow chemistry and high-throughput screening. These innovations enable faster discovery cycles by allowing rapid testing of multiple reaction conditions simultaneously. The compound’s adaptability makes it a valuable tool in these high-tech environments, contributing to accelerated progress in drug development pipelines.

In conclusion, N-Octyl Chloroformate represents a cornerstone compound in modern chemical research, with far-reaching implications across pharmaceuticals, agrochemicals, and material science. Its unique structural features and reactivity profile have positioned it as a key intermediate in numerous synthetic pathways. As research methodologies advance, the applications of this compound will undoubtedly expand, reinforcing its importance as a versatile chemical reagent.

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