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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:95-43-2

MDL number:MFCD00043042

EINECS number:202-418-0

RTECS number:None

BRN number:1721696

PubChem number:24900449

Physical property data

1. Properties: deliquescent crystals, sweet taste.

2. Density (g/mL, 20?): Undetermined

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

4. Melting point (ºC): 126-136

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

6. Boiling point (ºC, KPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, ºC): 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) distribution coefficient: Undetermined

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

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

19. Solubility: Easily soluble in water, slightly soluble in alcohol, difficult to Soluble in ether and petroleum ether.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 24.82

2. Molar volume (cm³/mol): 70.7

3. Isotonic specific volume (90.2K ): 204.9

4. Surface tension (dyne/cm): 70.5

5. Polarizability (10-24cm3): 9.84

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): -1.9

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 4

p>

4. Number of rotatable chemical bonds: 0

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 69.9

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 84.1

10. Number of isotope atoms : 0

11. Determine the number of atomic stereocenters: 2

12. Uncertain number of atomic stereocenters: 1

13. Determine the chemical bond configuration Number of centers: 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

None

Purpose

None

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