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:95-01-2

MDL number:MFCD00011686

EINECS number:202-383-1

RTECS number:VH3600000

BRN number:878548

PubChem number:24863366

Physical property data

1. Properties: off-white to brown powder.

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (oC): 133-138

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

6. Boiling point (oC, 0.67KPa): 220- 228

7. Refractive index: Undetermined

8. Flash point (oC): Undetermined

9. Specific rotation (o): Undetermined

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

11. Vapor pressure (mmHg, oC): Undetermined

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

19. Solubility: Easily soluble in ethanol, ether, chloroform and Glacial acetic acid, slightly soluble in cold benzene.

Toxicological data

1. Acute toxicity: rat oral LD50: 400mg/kg; mouse oral LD50: 1380mg/kg; mouse abdominal LD50: 200mg/kg;

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 36.76

2. Molar volume (cm³/mol): 97.9

3. Isotonic specific volume (90.2K ): 282.3

4. Surface tension (dyne/cm): 69.0

5. Polarizability (10-24cm3): 14.57

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 1.5

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 12

6. Extension?Molecular polar surface area (TPSA): 57.5

7, Number of heavy atoms: 10

8, Surface charge: 0

9, Complexity: 124

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

13. The number of determined stereocenters of chemical bonds: 0

14. The number of uncertain stereocenters of chemical bonds: 0

15. The number of covalent bond units: 1

Properties and stability

Sensitive to air. It easily turns into brown amorphous powder in humid air. Easily decomposed by acids and alkalis. Avoid contact with air and oxides.

Storage method

Stored sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep sealed. Keep away from sources of fire and store away from oxidizing agents.

Synthesis method

None

Purpose

Used in organic synthesis.

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