1,3-benzenedithiophenol
Structural formula
| Business number | 06SU |
|---|---|
| Molecular formula | C6H6S2 |
| Molecular weight | 142.24 |
| label |
benzenethiol, Benzene-1,3-dithiol, 1,3-Dimercaptobenzene, C6H4(SH)2 |
Numbering system
CAS number:626-04-0
MDL number:MFCD00004842
EINECS number:210-925-3
RTECS number:None
BRN number:1634412
PubChem number:24856310
Physical property data
1. Characteristics: Yellow or white molten form with a foul odor.
2. Density (g/mL, 25/4℃):
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC): 24-25
5. Boiling point (ºC, normal pressure):
6. Boiling point (ºC, 5.2kPa): Undetermined
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7. Refractive index: Undetermined
8. Flash point (ºC): >109
9. Specific rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (kPa, 25ºC): Undetermined
12. Saturated vapor pressure ( kPa, 60ºC): 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
18. Lower explosion limit (%, V/V): Undetermined
19. Solubility: Insoluble in water.
Toxicological data
None
Ecological data
Do not allow large quantities of products that are slightly harmful to water to come into contact with groundwater, waterways or sewage systems. Do not discharge materials into the surrounding environment without government permission.
Molecular structure data
1. Molar refractive index: 42.60
2. Molar volume (cm3/mol): 114.6
3. Isotonic specific volume (90.2K ): 304.2
4. Surface tension (dyne/cm): 49.6
5. Polarizability (10-24cm3): 16.88
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 2.2
2. Number of hydrogen bond donors: 2
3. Number of hydrogen bond acceptors: 2
4. Number of rotatable chemical bonds: 0
5. Number of tautomers: 5
6. Topological molecule polar surface area 2
7. Number of heavy atoms: 8
8. Surface charge: 0
9. Complexity: 64.9
10. Number of isotope atoms: 0
11. ConfirmDetermined number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 0
13. Determined number of chemical bond stereocenters: 0
14. Number of uncertain chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
Keep away from air and oxidants.
Storage method
Store in a container filled with dry inert gas, away from air and oxidants. refrigeration.
Synthesis method
None
Purpose
None