Butyl Isocyanate Butyl Isocyanate

Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:111-36-4

MDL number:MFCD00002046

EINECS number:203-862-8

RTECS number:NQ8250000

BRN number:773917

PubChem number:24892145

Physical property data

1. Characteristics: Undetermined

2. Density (g/mL, 20℃): 0.880

3. Relative vapor density (g/mL, air=1) : Undetermined

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC , kPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): 26

9. Specific rotation (º ): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

1. Acute toxicity: Rat oral LD5O: 600mg/kg

Rat inhalation LC5O: 3gm/m3

Mouse oral LD5O: 150mg/kg

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Mouse inhalation LC5O: 680mg/m3

Mouse intravenous LD5O: 1mg/kg

Rabbit transdermal LDLO: 6gm/kg

Guinea pig oral LD5O: 250mg/kg

Guinea pig transdermal LD5O: >1gm/kg

2. Other multi-dose toxicity: rat inhalation TCLO: 15mg/m3/6H/ 5D-I

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 29.30

2. Molar volume (cm³/mol): 113.6

3. Isotonic specific volume (90.2K): 265.2

4. Surface tension (dyne/cm): 29.6

5. Polarizability (10^-24cm³): 11.61

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 29.4

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 74.1

10. Number of isotope atoms: 0

11.Confirm�Number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determined number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

1. Obtained from the reaction of n-butylamine and phosgene. Add n-butylamine and o-dichlorobenzene into the reactor, and pass dry hydrogen chloride gas through it under stirring until it is saturated. Then pass in excess phosgene at 110-160°C until the solution becomes clear, and then pass it through for 20-30 minutes. After completion, distillation, collect the fractions before 160℃, distill again, collect the fractions between 106-120℃, add anhydrous potassium carbonate and let it stand, filter to obtain the finished product. In addition, it can also be prepared by the action of butyl bromide and potassium cyanate in an organic solvent (dimethylformamide).

2. Preparation method:

In a reaction bottle equipped with a stirrer, thermometer, reflux condenser, and ventilation tube (extending into the bottom of the bottle), add n-butylamine (2 ) 73g (1.0mol), 1L o-dichlorobenzene, and stir in dry hydrogen chloride gas until saturated to generate butylamine hydrochloride. Heat and pass phosgene at 110-160°C. After the reaction solution is clarified, continue to pass phosgene for 25 minutes. Distill, collect the fractions before 160°C, re-distill, collect the fractions between 106 and 120°C, dry with anhydrous potassium carbonate, and filter to obtain 70g of butyl isocyanate (1), with a yield of 70%. ^[1]

Purpose

Organic synthesis intermediate, used in the production of fungicide benzalite.