2-benzoylthiophene
Structural formula
| Business number | 03PU |
|---|---|
| Molecular formula | C11H8OS |
| Molecular weight | 188.25 |
| label |
2-Thienyl phenyl ketone, aromatic compounds |
Numbering system
CAS number:135-00-2
MDL number:MFCD00022495
EINECS number:205-169-6
RTECS number:None
BRN number:None
PubChem number:24891594
Physical property data
None
Toxicological data
None
Ecological data
None
Molecular structure data
Molecular property data: 1、 Molar refractive index54.43 2、 Molar volume（m3/mol):157.0 3、 Isotonic specific volume（90.2K）：410.0 4、 Surface tension(3.0 dyne/cm):46.5 5、 Polarizability（0.5 10-24cm3):21.57
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: 2
4. Number of rotatable chemical bonds: 2
5. Number of tautomers: none
6. Topological molecule polar surface area 45.3
7. Number of heavy atoms: 13
8. Surface charge: 0
9. Complexity: 185
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
Colorless needle-shaped crystals. Melting point 56.5-57℃, boiling point 300℃, 141-142℃ (0.4kPa).
Storage method
None
Synthesis method
Thiophene and benzoyl chloride are reacted in carbon disulfide in the presence of anhydrous aluminum trichloride. The product can be purified by vacuum distillation, and the 141-142°C (0.4kPa) fraction is collected, with a yield of nearly 90%.
Purpose
It is useful in organic synthesis.
ge: AR-SA”>10-24cm3):21.57
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: 2
4. Number of rotatable chemical bonds: 2
5. Number of tautomers: none
6. Topological molecule polar surface area 45.3
7. Number of heavy atoms: 13
8. Surface charge: 0
9. Complexity: 185
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
Colorless needle-shaped crystals. Melting point 56.5-57℃, boiling point 300℃, 141-142℃ (0.4kPa).
Storage method
None
Synthesis method
Thiophene and benzoyl chloride are reacted in carbon disulfide in the presence of anhydrous aluminum trichloride. The product can be purified by vacuum distillation, and the 141-142°C (0.4kPa) fraction is collected, with a yield of nearly 90%.
Purpose
It is useful in organic synthesis.