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.