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:95-52-3

MDL number:MFCD00000322

EINECS number:202-428-5

RTECS number:XT2579000

BRN number:1853362

PubChem number:24871093

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 25℃): 1.00

3. Relative vapor density (g/mL, air=1): 3.8

4. Melting point (oC): -62

5. Boiling point (oC, normal pressure): 115

6. Relative density (20℃, 4℃): 1.0039 ¹³

7. Refractive index: 1.473

8. Flash point (oC): 12

9. Refractive index at room temperature (n²⁰): 1.1704

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

11. Vapor pressure (mmHg, 20oC): 21

12. Saturated vapor pressure (kPa, 8.9oC): 1.33

13. Lennard-Jones parameter (A): 11.67

14. Lennard-Jones parameter ( K): 197.3

15. The gas phase standard claims heat (enthalpy) (kJ·mol^-1): -116.9

16. The gas phase standard entropy ( J·mol^-1·K^-1): 343.91

17. Gas phase standard formation free energy (kJ·mol^-1): -40.9

18. Gas phase standard hot melt (J·mol^-1·K^-1): 116.6

19. Solubility: Soluble in ethanol, ether, acetone, benzene, etc.

Toxicological data

1. Acute toxicity: Oral LD50 of wild birds: 100mg/kg;

Ecological data

This substance is slightly harmful to water bodies.

Molecular structure data

1. Molar refractive index: 31.07

2. Molar volume (cm³/mol): 109.9

3. Isotonic specific volume (90.2K ): 252.0

4. Surface tension (dyne/cm): 27.6

5. Polarizability (10-24cm3): 12.31

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 0

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 70.8

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine ???Number of stereocenters of chemical bonds: 0

14. Number of stereocenters of uncertain chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

It does not decompose under normal temperature and pressure. Avoid contact with strong oxidants.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 30℃. 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 release equipment and suitable containment materials.

Synthesis method

None yet

Purpose

Used in organic synthesis.

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