Cas no 89007-45-4 (4-Isopropylphenyl isothiocyanate)

4-Isopropylphenyl isothiocyanate is a specialized organic compound characterized by the presence of an isothiocyanate functional group attached to a 4-isopropylphenyl moiety. This reagent is commonly employed in organic synthesis, particularly in the preparation of thiourea derivatives and heterocyclic compounds, due to its high reactivity with amines and other nucleophiles. Its isopropyl substituent enhances steric and electronic properties, making it useful for modulating reaction pathways and product selectivity. The compound is typically utilized in pharmaceutical and agrochemical research for constructing bioactive molecules. It is supplied as a stable liquid under standard conditions, ensuring consistent performance in synthetic applications. Proper handling is advised due to its potential lachrymatory effects.
4-Isopropylphenyl isothiocyanate structure
89007-45-4 structure
Product Name:4-Isopropylphenyl isothiocyanate
CAS No:89007-45-4
MF:C10H11NS
MW:177.266041040421
MDL:MFCD00022060
CID:90991
PubChem ID:145194
Update Time:2025-05-27

4-Isopropylphenyl isothiocyanate Chemical and Physical Properties

Names and Identifiers

    • 4-Isopropylphenyl isothiocyanate
    • 1-isopropyl-4-isothiocyanatobenzene
    • 1-isothiocyanato-4-propan-2-ylbenzene
    • SCHEMBL1022395
    • 1-isothiocyanato-4-(propan-2-yl)benzene
    • 4isopropylphenylisothiocyanate
    • F81519
    • FS-4151
    • 1-Isopropyl-4-isothiocyanatobenzene #
    • HMS1786M10
    • 4-iso-propylphenyl isothiocyanate
    • SY012576
    • AKOS001044397
    • 4-Isopropylphenylisothiocyanate
    • 89007-45-4
    • 2-BIPHENYL-3,4-DIFLUORO-CARBOXYLICACID
    • Benzene, 1-isothiocyanato-4-(1-methylethyl)-
    • 1-isothiocyanato-4-propan-2-yl-benzene
    • A843046
    • EN300-01245
    • MFCD00022060
    • FT-0618844
    • DTXSID20237477
    • Z56896772
    • BBL027868
    • STK803253
    • DB-004967
    • DTXCID20159968
    • MDL: MFCD00022060
    • Inchi: 1S/C10H11NS/c1-8(2)9-3-5-10(6-4-9)11-7-12/h3-6,8H,1-2H3
    • InChI Key: SNWJJTIJIDXIHL-UHFFFAOYSA-N
    • SMILES: S=C=NC1C=CC(=CC=1)C(C)C
    • BRN: 3240731

Computed Properties

  • Exact Mass: 177.06100
  • Monoisotopic Mass: 177.061
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 2
  • Complexity: 174
  • 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: 44.4A^2

Experimental Properties

  • Color/Form: Colorless irritant liquid
  • Density: 1,03 g/cm3
  • Boiling Point: 154-155°C 20mm
  • Flash Point: 154-155°C/20mm
  • Refractive Index: 1.6050
  • PSA: 44.45000
  • LogP: 3.54430
  • Sensitiveness: Moisture Sensitive
  • Solubility: Hydrolyzable

4-Isopropylphenyl isothiocyanate Security Information

  • Hazardous Material transportation number:2810
  • Hazard Category Code: 20/21/22-36/37/38
  • Safety Instruction: S26-S36/37/39
  • Hazardous Material Identification: Xn
  • HazardClass:6.1
  • PackingGroup:II
  • Safety Term:6.1
  • Packing Group:II
  • Risk Phrases:R20/21/22; R36/37/38

4-Isopropylphenyl isothiocyanate Customs Data

  • HS CODE:2930909090
  • Customs Data:

    China Customs Code:

    2930909090

    Overview:

    2930909090. Other organic sulfur compounds. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

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4-Isopropylphenyl isothiocyanate Suppliers

Amadis Chemical Company Limited
Gold Member
Audited Supplier Audited Supplier
(CAS:89007-45-4)4-Isopropylphenyl isothiocyanate
Order Number:A960276
Stock Status:in Stock
Quantity:25g
Purity:99%
Pricing Information Last Updated:Friday, 30 August 2024 16:11
Price ($):202.0

Additional information on 4-Isopropylphenyl isothiocyanate

Exploring the Properties and Applications of 4-Isopropylphenyl isothiocyanate (CAS No. 89007-45-4)

4-Isopropylphenyl isothiocyanate (CAS No. 89007-45-4) is a specialized organic compound belonging to the isothiocyanate family. This compound has garnered significant attention in recent years due to its unique chemical properties and versatile applications in pharmaceuticals, agrochemicals, and material science. With the growing interest in bioactive compounds and green chemistry, researchers are increasingly exploring the potential of 4-Isopropylphenyl isothiocyanate as a building block for innovative solutions.

The molecular structure of 4-Isopropylphenyl isothiocyanate features an isopropyl group attached to a phenyl ring, which is further functionalized with an isothiocyanate moiety. This combination of structural elements contributes to its reactivity and makes it a valuable intermediate in organic synthesis. Recent studies have highlighted its role in the development of crop protection agents and pharmaceutical precursors, aligning with the global demand for sustainable and efficient chemical solutions.

One of the most frequently asked questions about 4-Isopropylphenyl isothiocyanate revolves around its synthesis methods and purity standards. Advanced techniques such as HPLC analysis and spectroscopic characterization are commonly employed to ensure high-quality production. Additionally, the compound's stability under various conditions is a critical factor for industrial applications, prompting ongoing research into optimized storage and handling protocols.

In the context of drug discovery, 4-Isopropylphenyl isothiocyanate has shown promise as a key intermediate for heterocyclic compounds, which are foundational to many therapeutic agents. Its reactivity with amines and other nucleophiles enables the construction of diverse molecular frameworks, addressing the need for novel bioactive molecules in modern medicine. This aligns with the rising trend of precision medicine and targeted therapies, where customized chemical entities play a pivotal role.

Another area of interest is the compound's potential in material science. Researchers are investigating its use in the synthesis of advanced polymers and functional coatings, leveraging its ability to form covalent bonds with other materials. This application is particularly relevant in industries seeking high-performance materials with enhanced durability and specificity, such as electronics and automotive sectors.

Environmental considerations are also driving innovation around 4-Isopropylphenyl isothiocyanate. As industries shift toward eco-friendly processes, the compound's role in green synthesis and catalysis is being explored. Its potential to reduce waste and energy consumption in chemical reactions makes it a candidate for sustainable manufacturing practices, a topic highly searched in academic and industrial circles.

For those seeking technical details, the CAS No. 89007-45-4 serves as a unique identifier in chemical databases, facilitating accurate retrieval of safety data sheets and regulatory information. This is particularly important for compliance with global chemical regulations and quality assurance standards, which are critical for international trade and research collaboration.

In summary, 4-Isopropylphenyl isothiocyanate (CAS No. 89007-45-4) is a multifaceted compound with expanding applications across diverse fields. Its relevance to pharmaceutical innovation, sustainable agriculture, and advanced materials underscores its importance in contemporary chemistry. As research continues to uncover new possibilities, this compound is poised to remain a focal point in scientific and industrial advancements.

Recommended suppliers
Amadis Chemical Company Limited
(CAS:89007-45-4)4-Isopropylphenyl isothiocyanate
A960276
Purity:99%
Quantity:25g
Price ($):202.0
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