2-benzoylthiophene

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: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.