1,4-benzenedimethanethiol 1,4-benzenedimethanethiol

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:105-09-9

mdl number:mfcd00004872

einecs number:203-269-4

rtecs number:none

brn number:none

pubchem number:24848812

physical property data

1. properties: light yellow crystal.

2. density (g/ml, 25℃): undetermined

3. relative vapor density (g/ml, air=1): undetermined

4. melting point (ºc): 45-46

5. boiling point (ºc, normal pressure): undetermined

6. boiling point (ºc, kpa): undetermined

7. refractive index: undetermined

8. flash point (ºc): undetermined

9. specific rotation (º): undetermined

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10. autoignition point or ignition temperature (ºc): not determined

11. vapor pressure (mmhg, 20ºc): not determined

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) distribution coefficient: undetermined

17. explosion upper limit (%, v /v): undetermined

18. lower explosion limit (%, v/v): undetermined

19. solubility: undetermined

toxicological data

none

ecological data

none

molecular structure data

1. molar refractive index: 51.87

2. molar volume (cm³/mol): 150.1

3. isotonic specific volume (90.2k ): 384.6

4. surface tension (dyne/cm): 43.0

5. dielectric constant:

6. dipole moment (10^-24cm³):

7. polarizability: 20.56

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 2.1

2. number of hydrogen bond donors: 2

3. number of hydrogen bond acceptors: 2

4. number of rotatable chemical bonds: 2

5. number of tautomers: none

6. topological molecule polar surface area 2

7. number of heavy atoms: 10

8. surface charge: 0

9. complexity: 73.3

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

none

storage method

none

synthesis method

none

purpose

none