Trans-1,4-Dichloro-2-butene trans-1,4-Dichloro-2-buteme

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:110-57-6

MDL number:MFCD00000988

EINECS number:203-779-7

RTECS number:EM4903000

BRN number:1719693

PubChem number:24859448

Physical property data

1. Properties: colorless liquid with special odor.

2. Density (g/mL, 25℃): 1.1858

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

4. Melting point (ºC): 3.5

5. Boiling point (ºC, normal pressure): 158

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): 53

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 Determined

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

19. Solubility: Miscible with benzene, ethanol and carbon tetrachloride, not with ethanol Glycol, glycerol and water are miscible.

Toxicological data

1. Acute toxicity: Rat inhalation LC5O: 86ppm/4H

2. Oncogenicity: Mouse intraperitoneal TDLO: 150mg/kg/77W-I; Mouse subcutaneous TDLO: 150 mg/kg /77W-I

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 30.33

2. Molar volume (cm³/mol): 110.9

3. Isotonic specific volume (90.2K ): 255.3

4. Surface tension (dyne/cm): 28.0

5. Polarizability (10^-24cm³): 12.02

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.7

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 34.8

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: 1

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

Store in a cool, ventilated warehouse, away from fire and anti-static. Keep container tightly sealed and store away from oxidizing agents. Explosion-proof devices, emergency leakage treatment equipment and suitable containment materials should be provided.

Synthesis method

None yet

Purpose

Organic synthesis intermediates.