2,5-Dimethylfuran

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:625-86-5

MDL number:MFCD00003250

EINECS number:210-914-3

RTECS number:LU0875000

BRN number:106449

PubChem number:24850381

Physical property data

1. Properties: colorless to light yellow liquid.

2. Relative density (g/mL, 20/4℃): 0.8883

3. Relative vapor density (g/mL, air=1): 3.31

4. Melting point (ºC): -62.8

5. Boiling point (ºC, normal pressure): 93.5

6. Refractive index at room temperature (n²⁰

sup>): 1.4363

7. Refractive index (20ºC): 1.443

8. Flash point (ºC): -1

9. Specific rotation (º): Undetermined

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

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

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

19. Solubility: Soluble in ethanol , ether, acetone, chloroform and benzene, insoluble in water.

Toxicological data

1. Acute toxicity: Rat (inhalation) LC: 500ppm/4H

Since the LD50 of table salt is 3000 mg/kg, the acute toxicity degree of BPA is the same as that of table salt.

2. Toxic and irritating to eyes, mucous membranes and skin.

Ecological data

Generally not hazardous to water, do not discharge material into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 28.20

2. Molar volume (cm³/mol): 104.7

3. Isotonic specific volume (90.2K ): 236.5

4. Surface tension (dyne/cm): 25.9

5. Polarizability (10^-24cm³)：11.18

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: 1

4. Number of rotatable chemical bonds:0

5. Number of tautomers: None

6. Topological molecule polar surface area 13.1

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 53.2

10. Number of isotope atoms: 0

11. Determine atomic configuration Number of centers: 0

12. Uncertain number of atomic stereocenters: 0

13. Determined number of chemical bond stereocenters: 0

14. Uncertain Number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

1. Keep away from oxidizing agents. Highly flammable and can easily cause combustion when exposed to high heat or open flames.

2. Exist in flue-cured tobacco leaves and smoke.

Storage method

Store in an airtight container in a cool, dry place. Store away from oxidizing agents.

Synthesis method

1. Tobacco: FC, 40.

Purpose

Used as solvent and pharmaceutical intermediate.

Resource:allhdi.com