Tert-Butyl Isocyanate Cas 1609-86-5

Chemical Name: Tert-Butyl isocyanate
Synonyms: Tert-Butylisocyanate, TBIC, 2-Isocyanato-2-methylpropane; isocyanic acid tert-butyl ester; left-Butyl isocyanate; 2-isocyanato-2-methylpropane; Tertbuty Isocyanate; 1,1-Dimethylethyl isocyanate
CAS No.: 1609-86-5
MF: C5H9NO

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Tert-Butyl Isocyanate (CAS 1609-86-5): Comprehensive Technical Guide

1. Product Overview & Specifications

Parameter Value
CAS Number 1609-86-5
Molecular Formula C5H9NO
Molecular Weight 99.13 g/mol
Appearance Colorless liquid
Boiling Point 85–92°C
Flash Point -2°C (closed cup)
Density 0.735 g/mL at 25°C
UN Number 2484
Hazard Class 6.1 (Toxic) + 3 (Flammable)

Note: Distinct from CAS 7188-38-7 (tert-butyl isocyanide), which shares similar nomenclature but differs in structure and reactivity.

2. Key Applications & Chemical Properties

Chemical Reactivity

  • High electrophilicity enables nucleophilic additions with alcohols/amines
  • Critical intermediate in urea-based bioactive molecules
  • Precursor for melanin-concentrating hormone receptor antagonists

Primary Industrial Uses

  • Pharmaceuticals: Synthesis of farnesyltransferase inhibitors
  • Agrochemicals: Production of pesticide intermediates
  • Specialty Chemicals: Peptide coupling & indole compound synthesis

3. Industrial Use Cases

Case 1: Anticancer Drug Development

Used in multi-step synthesis of tricyclic farnesyltransferase inhibitors through controlled condensation reactions under anhydrous conditions.

Case 2: Herbicide Production

Serves as key building block for tertiary butylamine derivatives in crop protection formulations.

4. Safety & Handling Protocols

Hazard Precaution
Extremely flammable Ground equipment; avoid sparks
Acute toxicity (H330) Use NIOSH-approved respirators
Skin corrosion (H314) Wear chemical-resistant gloves

First Aid: Immediate flushing with water for 15+ minutes upon contact. Seek medical attention for inhalation exposure.

5. Transportation & Regulatory Compliance

Global Shipping Requirements

  • IMDG Code: Class 6.1+3, Packing Group I
  • Documentation: Valid MSDS, Dangerous Goods Declaration
  • Packaging: UN-certified containers with inert gas padding

Customs Compliance

Mandatory GHS labeling with signal word “Danger” and hazard pictograms (flame, skull, corrosion).

6. Client Success Stories

Pharmaceutical Innovator (Confidential)

Integrated tert-butyl isocyanate into API synthesis for Phase III oncology therapeutics, achieving 99.7% purity through patented purification methods.

Agrochemical Leader

Scaled production of chlorinated herbicide intermediates using continuous-flow reactors with 30% yield improvement.

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