102561-47-7

Basic information

• Product Name: 4-(N-BUTOXYCARBONYL)PHENYL ISOCYANATE
• Synonyms: BUTYL 4-ISOCYANATOBENZOATE;4-(N-BUTOXYCARBONYL)PHENYL ISOCYANATE;P-(BUTOXYCARBONYL)PHENYL ISOCYANATE;Benzoic acid, 4-isocyanato-, butyl ester (9CI);n-Butyl4-isocyanatobenzoate~4-(Carbobutoxy)phenylisocyanate;4-(carbobutoxy)phenyl isocyanate;n-butyl 4-isocyanatobenzoate
• CAS NO: 102561-47-7
• Molecular Formula: C₁₂H₁₃NO₃
• Molecular Weight: 219.24
• Product Categories: ISOCYANATE;Isocyanates;Nitrogen Compounds;Organic Building Blocks
• Mol File: 102561-47-7.mol

Chemical Properties

• Boiling Point: 295 °C(lit.)
• Flash Point: >230 °F
• Appearance: /
• Density: 1.105 g/mL at 25 °C(lit.)
• Vapor Pressure: 0.000524mmHg at 25°C
• Refractive Index: n20/D 1.526(lit.)
• Sensitive: Moisture Sensitive
• BRN: 7640773
• CAS DataBase Reference: 4-(N-BUTOXYCARBONYL)PHENYL ISOCYANATE(CAS DataBase Reference)
• NIST Chemistry Reference: 4-(N-BUTOXYCARBONYL)PHENYL ISOCYANATE(102561-47-7)
• EPA Substance Registry System: 4-(N-BUTOXYCARBONYL)PHENYL ISOCYANATE(102561-47-7)

Safety Data

• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• RIDADR: UN 2206 6.1/PG 3
• WGK Germany: 3
• HazardClass: 6.1
• PackingGroup: III
• Hazardous Substances Data: 102561-47-7(Hazardous Substances Data)

Usage

Uses

Used in Pharmaceutical Industry:
4-(N-BUTOXYCARBONYL)PHENYL ISOCYANATE is used as a synthetic intermediate for the development of various pharmaceutical compounds. Its ability to form urethane linkages contributes to the creation of novel drug molecules with specific therapeutic properties.
Used in Polymer Industry:
In the polymer industry, 4-(N-BUTOXYCARBONYL)PHENYL ISOCYANATE is used as a monomer or reactant in the production of polyurethane-based materials. Its reactivity in forming urethane linkages is crucial for creating polymers with desired characteristics such as flexibility, durability, and resistance to various environmental factors.
Used in Organic Synthesis:
4-(N-BUTOXYCARBONYL)PHENYL ISOCYANATE is employed as a key component in the synthesis of various organic compounds. Its reactivity allows for the formation of different chemical structures, which can be further utilized in various applications across different industries.
Safety Precautions:
Due to the potential health hazards associated with 4-(N-BUTOXYCARBONYL)PHENYL ISOCYANATE, it is essential to follow proper handling and safety protocols when working with this chemical. This includes using appropriate personal protective equipment, working in well-ventilated areas, and following guidelines for storage and disposal to minimize risks.

InChI:InChI=1/C12H13NO3/c1-2-3-8-16-12(15)10-4-6-11(7-5-10)13-9-14/h4-7H,2-3,8H2,1H3

Upstream product

• 94-25-7 4-amino-benzoic acid butyl ester 
• 32315-10-9 bis(trichloromethyl) carbonate 

Downstream Products

• 282529-90-2 2-(4-Butoxycarbonylphenylamino)-6-methyl-4H-3,1-benzoxazin-4-one 
• 1588442-72-1 C₃₁H₄₀N₃O₃⁽¹⁺⁾*I^(1-) 
• 629667-16-9 3-(4-n-butoxycarbonyl-phenylcarbamoyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid ethyl ester 

Relevant articles and documents

Quantitative Structure-Activity Relationships of Insecticidal Pyrazolines

Methyl 3-(4-chlorophenyl)-4-methyl-1--2-pyrazoline-4-carboxylates and related compounds were prepared. Their convulsant activity was determined as the minimum dose required to bring about the symptom within 1 h after injection against male adult American cockroaches, Periplaneta americana (L.). Insecticidal activity with metabolic inhibitors for oxidation and hydrolysis was measured 24 h after injection of the test compounds. Variations in each of the activities were analysed by using physicochemical substituent parameters and regression analysis. The findings indicated that the greater the hydrophobicity and the more the electron-withdrawing property of the substituents, the higher were the activities. Variations in each of the two activities were parabolically related to the STERIMOL width parameter with an optimum value of about zero.