1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene

C13H15NO

CAS2094-99-7
GHS06 Gefahrensymbol: Giftig – Totenkopf mit Knochen
GHS08 Gefahrensymbol: Gesundheitsgefahr – Gesundheitsgefahr
GHS05 Gefahrensymbol: Ätzend – Ätzwirkung
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
Danger

Consulting for 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene

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Identification

CAS Number
2094-99-7
EC Number
402-440-2
UN Number
2927
Index Number
006-074-00-0
PubChem CID
604152

Physical-chemical properties

Molecular Formula
C13H15NO
Molar Mass
201.26 g/mol
IUPAC Name
1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene

Chemical Identifiers

InChI
InChI=1S/C13H15NO/c1-10(2)11-6-5-7-12(8-11)13(3,4)14-9-15/h5-8H,1H2,2-4H3
InChI Key
ZVEMLYIXBCTVOF-UHFFFAOYSA-N

Overview

1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene (CAS 2094-99-7) is an aromatic isocyanate compound with reactive isocyanate and vinyl functional groups for polymerization applications. This specialized isocyanate compound represents a unique dual-functional monomer in industrial chemistry, combining the reactivity of isocyanate groups with vinyl polymerization capabilities. With its molecular formula C13H15NO and molecular weight of 201.26 g/mol, this substance offers distinct advantages in applications requiring both urethane formation and vinyl polymerization. The compound's structure features a benzene ring substituted with both an isocyanate-bearing tertiary carbon and a vinyl group, making it particularly valuable for creating crosslinked polymer systems. The substance is classified with significant hazard warnings including Acute Tox. 2, STOT RE 2, Skin Corr. 1B, and respiratory sensitization properties, requiring careful handling protocols and appropriate protective equipment. Like other isocyanate compounds such as 1-chloro-4-isocyanatobenzene, it demands specialized storage conditions and expert handling due to its reactive nature and potential health impacts. Primary industrial applications include advanced polymer synthesis where dual functionality is required, specialty adhesive formulations, and crosslinking agent applications in high-performance coatings. The compound's unique structure allows for the development of materials with enhanced mechanical properties and chemical resistance, particularly in aerospace and automotive applications where superior performance characteristics are essential. The dual reactive sites enable chemists to create complex polymer architectures that would be difficult to achieve with single-functional monomers, making it a valuable tool in materials science research and development. OYSI maintains reliable supply chains for this specialized isocyanate compound, ensuring consistent availability for European industrial customers requiring high-quality chemical intermediates.

Safety & Classification

Danger
Classification:

Acute Tox. 2 *; STOT RE 2 *; Skin Corr. 1B; Resp. Sens. 1; Skin Sens. 1; Aquatic Acute 1; Aquatic...

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H330

Fatal if inhaled.

H373

May cause damage to organs through prolonged or repeated exposure.

H314

Causes severe skin burns and eye damage.

H334

May cause allergy or asthma symptoms or breathing difficulties if inhaled.

H317

May cause an allergic skin reaction.

H400

Very toxic to aquatic life.

H410

Very toxic to aquatic life with long lasting effects.

Classification according to CLP Regulation (EC) No 1272/2008. The complete list of hazard and precautionary statements can be found in the Safety Data Sheet (SDS).

First Aid Measures

Inhalation

Fatal

Measures if vapours or dust are inhaled

First Aid Actions

  • +P304IF INHALED:
  • +P340Remove person to fresh air and keep comfortable for breathing.
  • +P311Call a POISON CENTER/doctor.

Related hazard statements:

Skin Contact

Harmful

Measures if substance contacts the skin

First Aid Actions

  • +P302IF ON SKIN:
  • +P352Wash with plenty of water.
  • +P361Take off immediately all contaminated clothing.
  • +P313Get medical advice/attention.

Related hazard statements:

Eye Contact

Harmful

Measures if substance gets into the eyes

First Aid Actions

  • +P305IF IN EYES:
  • +P351Rinse cautiously with water for several minutes.
  • +P338Remove contact lenses, if present and easy to do. Continue rinsing.
  • +P313Get medical advice/attention.

Related hazard statements:

General Measures

Emergency 112 | Poison Control: +49 30 19240 (DE), +33 1 45 42 59 59 (FR), +31 30 274 88 88 (NL)

First aid measures are based on CLP classification and associated P-statements. They do not replace the Safety Data Sheet (SDS). In case of emergency, always consult the full SDS and a physician.

Transport (ADR)

UN Number2927
ADR Class6.1
Packing GroupII
Tunnel CodeD/E
Proper Shipping Name2-(3-(Prop-1-en-2-yl)phenyl)prop-2-ylisocyanat
Marine PollutantNo

Frequently Asked Questions

What is 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene?

1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene is an aromatic isocyanate compound with the molecular formula C13H15NO and CAS number 2094-99-7. This chemical features both isocyanate and alkene functional groups attached to a benzene ring, making it a reactive organic intermediate. With a molecular weight of 201.26 g/mol, it belongs to the isocyanate family of compounds commonly used in polymer chemistry and industrial applications.

What are the physicochemical properties of 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene?

1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene is a liquid organic compound at room temperature with characteristic isocyanate reactivity. As an aromatic isocyanate, it typically exhibits limited water solubility due to its hydrophobic benzene ring and reactive isocyanate group that readily hydrolyzes in contact with moisture. The compound's dual functionality from both isocyanate and vinyl groups makes it highly reactive and suitable for polymerization reactions.

What is 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene used for?

1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene is used primarily as a specialized monomer and crosslinking agent in polymer synthesis. Its dual functionality allows for the creation of complex polymer networks through both isocyanate chemistry and vinyl polymerization. Applications include advanced coating formulations, specialty adhesives, and high-performance polymer materials where controlled crosslinking and specific mechanical properties are required in industrial manufacturing processes.

How to handle 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene safely?

1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene requires strict safety measures due to its Acute Tox. 2, Skin Corr. 1B, and respiratory sensitization properties. Essential PPE includes chemical-resistant gloves, safety goggles, and respiratory protection with appropriate filters. Work must be conducted in well-ventilated areas or under fume hoods to prevent inhalation exposure. Avoid skin and eye contact completely, as the compound can cause severe burns and sensitization reactions.

How to store 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene correctly?

1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene must be stored in tightly sealed containers in a cool, dry environment away from moisture and heat sources. The storage area should be well-ventilated and separated from incompatible materials such as water, alcohols, amines, and strong bases that can react with the isocyanate group. Temperature control is essential to prevent polymerization, and containers should be protected from light and oxidizing agents.

What to do in case of contact with 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene?

Immediate action is critical due to the compound's corrosive and toxic properties. For skin contact, remove contaminated clothing and flush affected area with copious amounts of water for at least 15 minutes. In case of eye contact, rinse immediately with water and seek medical attention. If inhaled, move to fresh air immediately and seek medical help. For ingestion, do not induce vomiting and seek immediate medical attention. Always consult emergency services for exposure incidents.

How to dispose of 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene appropriately?

1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene requires disposal as hazardous chemical waste according to local and EU regulations. The compound cannot be disposed of through regular waste streams due to its toxic and corrosive properties. Contact licensed hazardous waste disposal companies for proper treatment and destruction. Empty containers must also be treated as hazardous waste. Follow all local environmental regulations and obtain proper documentation for waste tracking and disposal procedures.

How to transport 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene?

1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene is classified under ADR Class 6.1 (Toxic substances), Packing Group II, indicating significant toxicity requiring special transport precautions. Shipments must use UN-specification packaging suitable for Packing Group II liquids, with proper hazard labels including GHS pictograms for toxicity, corrosivity, and environmental hazards. Transport documentation must include safety data sheets, and drivers require ADR certification for Class 6.1 materials.

Is 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene subject to specific regulations?

1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene is subject to REACH registration requirements and CLP classification regulations within the EU. The compound carries multiple hazard classifications including acute toxicity, skin corrosion, and respiratory sensitization, requiring comprehensive safety data sheets and hazard labeling. While not currently listed as SVHC, its toxic and sensitizing properties may subject it to workplace exposure limits and specialized handling requirements under occupational health regulations in various EU member states.

Where to buy 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene in Europe?

1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene is available through OYSI, a specialized European distributor of technical chemicals. OYSI provides this compound with full regulatory compliance including proper classification, labeling, and safety documentation required under EU regulations. As a professional chemical distributor, OYSI ensures proper handling, packaging, and transport arrangements suitable for this hazardous material, along with technical support for industrial customers requiring this specialized isocyanate compound.

Data Sources

Classification per CLP Regulation (EC) No 1272/2008. Data from ECHA and PubChem.