Isocyanatobenzene
C7H5NO
isocyanatobenzene
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Identification
- CAS Number
- 103-71-9
- EC Number
- 203-137-6
- UN Number
- 2487
- PubChem CID
- 7672
Physical-chemical properties
- Molecular Formula
- C7H5NO
- Molar Mass
- 119.12 g/mol
- IUPAC Name
- isocyanatobenzene
Chemical Identifiers
- InChI
- InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H
- InChI Key
- DGTNSSLYPYDJGL-UHFFFAOYSA-N
Overview
Isocyanatobenzene (CAS 103-71-9) is an aromatic isocyanate compound characterized by its reactive isocyanate functional group and benzene ring structure. This organic chemical compound, also known by its IUPAC name isocyanatobenzene, belongs to the important family of aromatic isocyanates widely utilized in industrial chemistry. With a molecular formula of C7H5NO and molecular weight of 119.12 g/mol, isocyanatobenzene features a benzene ring directly bonded to an isocyanate group (-NCO), making it a valuable intermediate in organic synthesis and polymer chemistry. The compound's aromatic isocyanate structure provides unique reactivity patterns that distinguish it from aliphatic isocyanates. The electron-withdrawing nature of the isocyanate group influences the electronic properties of the benzene ring, while the aromatic system stabilizes the molecule compared to simpler isocyanate compounds. This structural arrangement enables selective reactions with nucleophiles such as alcohols, amines, and water, forming urethanes, ureas, and carbamic acid derivatives respectively. From a safety perspective, isocyanatobenzene is classified under ADR Class 6.1, indicating its toxic properties. Proper handling procedures, adequate ventilation, and appropriate personal protective equipment are essential when working with this compound. Storage should occur in cool, dry conditions away from moisture and incompatible materials. Industrial applications of isocyanatobenzene include its use as a chemical intermediate in pharmaceutical synthesis, production of specialty polymers, and as a building block for agrochemical compounds. The compound serves as a precursor in the manufacture of various nitrogen-containing heterocycles and can be employed in the synthesis of compounds structurally related to 4-nitroaniline derivatives. Its reactivity profile makes it particularly valuable in creating custom chemical solutions for specialized applications. OYSI provides isocyanatobenzene to European industrial customers requiring high-quality chemical intermediates for their manufacturing processes.
Safety & Classification
No Hazard Classification
This substance is not classified as hazardous according to CLP Regulation (EC) No 1272/2008.
Transport (ADR)
| UN Number | 2487 |
| ADR Class | 6.1 |
| Packing Group | I |
| Tunnel Code | C/D |
| Proper Shipping Name | Phenylisocyanat |
| Marine Pollutant | No |
Frequently Asked Questions
What is isocyanatobenzene?
Isocyanatobenzene is an aromatic organic compound with the molecular formula C7H5NO and a molar mass of 119.12 g/mol. Also known as phenyl isocyanate, it consists of a benzene ring directly attached to an isocyanate functional group (-NCO). This compound belongs to the family of aromatic isocyanates and is characterized by its highly reactive isocyanate group, which makes it valuable in various chemical synthesis applications and industrial processes.
What are the physicochemical properties of isocyanatobenzene?
Isocyanatobenzene is typically a colorless to pale yellow liquid at room temperature with a sharp, pungent odor. It has a boiling point of approximately 166°C and is sensitive to moisture, readily reacting with water to form carbon dioxide and corresponding amine compounds. The compound is soluble in organic solvents such as benzene, toluene, and ethers, but reacts with protic solvents. It exhibits typical aromatic compound characteristics combined with the high reactivity of the isocyanate functional group.
What is isocyanatobenzene used for?
Isocyanatobenzene is primarily used as an intermediate in organic synthesis and chemical manufacturing. It serves as a key building block for producing pharmaceuticals, agrochemicals, and specialty chemicals. The compound is utilized in the synthesis of carbamate pesticides, pharmaceutical intermediates, and various nitrogen-containing organic compounds. Its reactive isocyanate group makes it valuable for creating urea derivatives, carbamates, and other nitrogen-linked compounds in industrial chemical processes.
How to handle isocyanatobenzene safely?
Isocyanatobenzene requires careful handling due to its toxic and reactive nature. Workers must wear appropriate personal protective equipment including chemical-resistant gloves, safety goggles, and respiratory protection. Work should be conducted in well-ventilated areas or under fume hoods to prevent inhalation exposure. Avoid contact with skin, eyes, and clothing, and prevent ingestion. Keep away from moisture, heat sources, and incompatible materials. Ensure emergency shower and eyewash stations are readily accessible in work areas.
How to store isocyanatobenzene correctly?
Isocyanatobenzene must be stored in tightly sealed containers in a cool, dry, and well-ventilated area away from moisture and heat sources. Keep containers away from incompatible materials such as water, alcohols, amines, and strong bases. Storage areas should be equipped with appropriate spill containment measures and maintained at stable temperatures. Protect from direct sunlight and ensure proper labeling. Regular container inspection is recommended to check for signs of deterioration or leakage.
What to do in case of contact with isocyanatobenzene?
In case of skin contact with isocyanatobenzene, immediately remove contaminated clothing and wash the affected area thoroughly with soap and water for at least 15 minutes. For eye contact, flush immediately with clean water for at least 15 minutes and seek medical attention. If inhaled, move the person to fresh air and seek medical help if breathing difficulties occur. In case of ingestion, do not induce vomiting and seek immediate medical attention. Always contact emergency services for serious exposures.
How to dispose of isocyanatobenzene appropriately?
Isocyanatobenzene waste must be disposed of according to local and national hazardous waste regulations. The compound cannot be disposed of in regular waste streams due to its toxic nature. Contact licensed hazardous waste disposal companies for proper treatment and disposal. Small quantities may be neutralized by controlled reaction with appropriate reagents under professional supervision. Always consult local environmental authorities for specific disposal requirements and maintain proper documentation for waste disposal activities.
How to transport isocyanatobenzene?
Isocyanatobenzene is classified under ADR as Class 6.1 (Toxic substances), Packing Group I, indicating high toxicity requiring strict transport protocols. Transportation must comply with dangerous goods regulations including proper packaging, labeling, and documentation. Use UN-approved packaging suitable for Packing Group I substances. Vehicles must carry appropriate emergency equipment and drivers require hazardous materials training. Ensure proper shipping papers and emergency response information accompany shipments throughout transport.
Is isocyanatobenzene subject to specific regulations?
Isocyanatobenzene is subject to various chemical regulations including REACH registration requirements in Europe for commercial use. The compound must comply with CLP regulation for classification, labeling, and packaging. As a toxic substance, it may be subject to workplace exposure limits and occupational health regulations. Users must maintain safety data sheets and ensure proper risk assessments. While not currently listed as an SVHC, regulatory status should be monitored as classifications can change.
Where to buy isocyanatobenzene in Europe?
Isocyanatobenzene is available through OYSI, a specialized European distributor of technical chemicals serving industrial customers across Europe. OYSI provides high-quality isocyanatobenzene with proper documentation, safety data sheets, and regulatory compliance support. As a professional chemical distributor, OYSI ensures proper handling, packaging, and delivery of hazardous materials like isocyanatobenzene. Contact OYSI directly for availability, specifications, and technical support for your specific application requirements.
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Data Sources
Classification per CLP Regulation (EC) No 1272/2008. Data from ECHA and PubChem.