1,4-Benzenedimethanethiol 1,4-Benzenedimethanethiol
Structural formula
| Business number | 02RA |
|---|---|
| Molecular formula | C8H10S2 |
| Molecular weight | 170.30 |
| label |
p-Dimethylmercaptobenzene, 1,4-Bis(mercaptomethyl)benzene, α,α’-Dimercapto-p-xylene |
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