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:97-08-5

MDL number:MFCD00007440

EINECS number:202-558-2

RTECS number:None

BRN number:1978600

PubChem number:24892822

Physical property data

1. Properties: brown or white powder.

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (oC): 59-60

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): Not determined

11. Vapor pressure (mmHg, 20.2oC): Not determined

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:

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

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

19. Solubility: Undetermined

Toxicological data

None

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 51.26

2. Molar volume (cm³/mol): 149.8

3. Isotonic specific volume (90.2K ): 416.3

4. Surface tension (dyne/cm): 59.5

5. Polarizability (10-24cm3): 20.32

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.3

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 1

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 77.3

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 320

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 Number: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxides, alkalis, and water.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire, heat sources and oxidants. The packaging is sealed. They should be stored separately from oxidants and alkalis, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

None

Purpose

None

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