1-Bromo-2-methylpropane 1-Bromo-2-methylpropane

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:78-77-3

MDL number:MFCD00000217

EINECS number:201-141-2

RTECS number:TX4140000

BRN number:1730915

PubChem number:24881096

Physical property data

1. Properties: Colorless liquid, fragrant.

2. Density (g/mL, 20/4℃): 1.2645

3. Relative density (25℃, 4℃): 1.2571

4 . Melting point (ºC): -117.4

5. Boiling point (ºC, normal pressure): 90.5

6. Refractive index at room temperature (n²⁵): 1.4325

7. Refractive index (n20ºC): 1.4350

8. Flash point (ºC): 18

9. Specific rotation (º): Not available Determined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (kPa, 25ºC): Not determined

12. Saturated vapor pressure (kPa, 60ºC): 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. Lower explosion limit (%, V/V): Undetermined

19. Solubility: miscible with ethanol and ether, Slightly soluble in water (0.6g/L).

Toxicological data

1. Acute toxicity

Mouse abdominal cavity LD50: 1660g/kg;

Mammal inhalation LC50: 50500mg/m3

2. Chronic toxicity/ Carcinogenicity: mouse intraperitoneal TDLO: 3000 mg/kg/8W-I

3. It has anesthetic effect at high concentrations.

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 28.27

2.  Molar volume (cm³/mol): 108.1

3. Isotonic specific volume (90.2K): 240.8

4. Surface tension (dyne/cm ): 24.6

5. Polarizability (10^-24cm³): 11.20

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.3

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 5

8. Surface charge: 0

9. Complexity: 17.6

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Flammable liquids will burn easily and release toxic gases when exposed to open flames or high heat. It has an anesthetic effect at high concentrations.

Storage method

This product should be sealed and stored in a cool, dark place.

Synthesis method

　 Cool the isobutanol to -10°C, slowly add phosphorus tribromide dropwise, and keep the reaction solution at 0 below ℃. After the dropwise addition is completed, the temperature is naturally raised to room temperature with stirring, left overnight, and purified by distillation under reduced pressure to obtain 1-bromo-2-methylpropane.

Purpose

Solvents, organic synthesis and pharmaceutical intermediates.