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:75-80-9

MDL number:MFCD00004671

EINECS number:200-903-1

RTECS number:KM3675000

BRN number:1733249

PubChem number:24889399

Physical property data

1. Character: white crystal or powder. Slightly aromatic smell and taste. Sensitive to light and air.

2. Density (g/mL,25/4 ℃): Undetermined

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

4. Melting point (oC): 79～82

5. Boiling point (oC,Normal pressure): 92～ 93℃

6. Boiling point (oC,5.2kPa): Not OK

7. Refractive index: not OK

8. Flashpoint (oC): Undetermined

9. Specific optical rotation ( o): Undetermined

10. Spontaneous ignition point or ignition Combustion temperature (oC) : Undetermined

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

12. Saturated vapor pressure ( kPa,60oC): Undetermined

13. Heat of combustion (KJ/mol): Not OK

14. Critical temperature (oC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol /water) distribution coefficient The logarithmic value of : undetermined

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

18. Lower explosion limit (%,V/V) : Undetermined

19. Solubility: Easy Soluble in water and pentene, soluble in ethanol, ether, benzene and hot petroleum ether,40Soluble in 40share water. Aqueous solutions and alcohol solutions decompose when exposed to light and form highly irritating dibromoacetaldehyde and hydrobromic acid.

Toxicological data

1, acute toxicity

大Rat caliberLD50:1mg/kg

大Mouse subcutaneousLD50:530mg/kg

小Mouse caliberLD50:930mg/kg

Rabbit caliberLD50:1100mg/kg

Rabbit abdominal cavityLDL0:450mg/kg

Rabbit rectumLDL0:300mg/kg

Ecological data

None

Molecular structure data

1. Molar refractive index:36.01

2. Molar volume (m³/mol）：98.6

3. isotonic specific volume (90.2K):279.9

4. Surface Tension (dyne/cm)：64.8

5. Polarizability（10^-24cm³):14.27

Compute chemical data

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

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 38.5

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

None

Storage method

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

Synthesis method

None

Purpose

Organic synthesis. Used medicinally as a basic anesthetic.

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