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: wi-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.
