Dibenzothiophene
Structural formula
| Business number | 03NM |
|---|---|
| Molecular formula | C12H8S |
| Molecular weight | 184.25 |
| label |
diphenylthiophene, Dibenzothiophene (thiophene), Diphenylene sulfide, aromatic compounds |
Numbering system
CAS number:132-65-0
MDL number:MFCD00004969
EINECS number:205-072-9
RTECS number:HQ3490550
BRN number:121101
PubChem number:24861532
Physical property data
None yet
Toxicological data
Acute toxicity data:
Mice orally LD50 ：470mg/kg
Mouse abdominal cavityLD: >500mg/kg
Other multi-dose data:
Rat orallyTDLo：7480mg/kg/24W-I
Ecological data
None yet
Molecular structure data
5. Molecular property data: 1、 Molar refractive index：60.32 2、 Molar volume(m3/mol) ：147.1 3、 Isotonic specific volume（90.2K）：398.0 4、 Surface tension(3.0 dyne/cm):53.5 5、 Polarizability0.5 10-24 cm3):23.91
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 1
4. Number of rotatable chemical bonds: 0
5. Number of tautomers: none
6. Topological molecule polar surface area 28.2
7. Number of heavy atoms: 13
8. Surface charge: 0
9. Complexity: 170
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
basic properties
Colorless or white needle-like crystals. Easily soluble in ethanol and benzene, soluble in water and ether. Melting point 97~100℃. Boiling point 332~333℃.
Storage method
storage
Seal and store in a cool place
Synthesis method
None yet
Purpose
Purpose
Used in organic synthesis. Cosmetic and pharmaceutical intermediates.
pt; TEXT-ALIGN: left; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto; tab-stops: list 36.0pt; mso-pagination: widow-orphan” align=left>5、 Polarizability(0.5 10-24cm3):23.91
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 1
4. Number of rotatable chemical bonds: 0
5. Number of tautomers: none
6. Topological molecule polar surface area 28.2
7. Number of heavy atoms: 13
8. Surface charge: 0
9. Complexity: 170
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
basic properties
Colorless or white needle-like crystals. Easily soluble in ethanol and benzene, soluble in water and ether. Melting point 97~100℃. Boiling point 332~333℃.
Storage method
storage
Seal and store in a cool place
Synthesis method
None yet
Purpose
Purpose
Used in organic synthesis. Cosmetic and pharmaceutical intermediates.
