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

p>

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