Dibenzothiophene

Structural formula

Business number	03NM
Molecular formula	C12H8S
Molecular weight	184.25
label	diphenylthiophene, Dibenzothiophene (thiophene), Diphenylene sulfide, aromatic compounds

• 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: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.