1,3-benzenedithiophenol

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: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

Resource:allhdi.com