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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:96-43-5

MDL number:MFCD00005421

EINECS number:202-505-3

RTECS number:XM8575000

BRN number:104652

PubChem number:24849555

Physical property data

1. Properties: Colorless liquid.

2. Density (g/mL, 20?): 1.285

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

4. Melting point (ºC): -72

5. Boiling point (ºC, normal pressure): 128-129

6. Boiling point (ºC, kPa): Undetermined

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7. Refractive index: 1.547

8. Flash point (ºC): 22

9. Specific rotation (º): Undetermined

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) partition coefficient: Undetermined

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

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

19. Solubility: Undetermined

Toxicological data

1. Acute toxicity: Rat oral LD5O: 129-516mg/kg

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 29.53

2. Molar volume (cm³/mol): 90.8

3. Isotonic specific volume (90.2K ): 226.3

4. Surface tension (dyne/cm): 38.4

5. Polarizability (10-24cm3): 11.70

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 28.2

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 46.8

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: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxides.

Storage method

Store in a cool place, ventilated warehouse. Keep away from fire, heat sources, anti-static and anti-explosion. Keep container tightly sealed. should be kept away from oxidizer, do not store together. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency spill treatment equipment and suitable containment materials.

Synthesis method

None

Purpose

None

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