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:97-69-8

MDL number:MFCD00063132

EINECS number:202-602-0

RTECS number:None

BRN number:1722932

PubChem number:24890887

Physical property data

1. Characteristics: white solid.
2. Density (g/mL, 20℃): Undetermined
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point ( oC): 125-126
5. Boiling point (oC, normal pressure): Undetermined
6. Boiling point (oC, KPa): Undetermined
7. Refractive index: Undetermined Determined
8. Flash point (oC): Not determined
9. Specific optical rotation (o): Not determined
10. Autoignition point or ignition temperature (oC): Not determined Determined
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. Oil-water (octanol/water) partition coefficient Log value: Undetermined
17. Upper explosion limit (%, V/V): Undetermined
18. Lower explosion limit (%, V/V): Undetermined
19. Solubility: Not determined

Toxicological data

None

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 27.26

2. Molar volume (cm³/mol): 93.0

3. Isotonic specific volume (90.2K ): 260.2

4. Surface tension (dyne/cm): 61.2

5. Polarizability (10-24cm3): 10.80

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -0.9

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

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4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 2

6. Topological molecular pole??Surface area (TPSA): 66.4

7, Number of heavy atoms: 9

8, Surface charge: 0

9, Complexity: 132

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10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 1

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

Avoid contact with oxidizing agents.

Storage method

1. Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. should be kept away from oxidizer, do not store together. 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

1. Biochemical research.

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