3-thiophenecarboxylic acid
Structural formula
| Business number | 01Z1 |
|---|---|
| Molecular formula | C5H4O2S |
| Molecular weight | 128.15 |
| label |
None |
Numbering system
CAS number:88-13-1
MDL number:MFCD00005467
EINECS number:201-802-5
RTECS number:XM8330300
BRN number:1994
PubChem number:24854891
Physical property data
1. Properties: needle-like crystals. Can evaporate with water vapor
2. Density (g/mL, 25/4℃): Undetermined
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC): 137-141
5. Boiling point (ºC, normal pressure): Undetermined
6. Boiling point (ºC ,5.2kPa): Not determined
7. Refractive index: Not determined
8. Flash point (ºC): Not determined
9. Specific rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (kPa, 25ºC): Undetermined
12. Saturated vapor pressure (kPa, 60ºC): Undetermined
13. Heat of combustion (KJ/mol): Undetermined
14. Critical temperature (ºC): Undetermined
15. Critical pressure (KPa): Undetermined
16. Log value of oil-water (octanol/water) partition coefficient: Undetermined
17. Explosion upper limit (%, V/V): Undetermined
18. Explosion lower limit (%, V/V): Undetermined
19. Solubility: Slightly soluble in Water (25℃, 0.43g/100g).
Toxicological data
None yet
Ecological data
None yet
Molecular structure data
1. Molar refractive index: 31.56
2. Molar volume (cm3/mol): 91.4
3. Isotonic specific volume (90.2K ): 252.5
4. Surface tension (dyne/cm): 58.1
5. Polarizability (10-24cm3): 12.51
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 1
3. Number of hydrogen bond acceptors: 3
4. Number of rotatable chemical bonds: 1
5. Number of tautomers: none
6. Topological molecule polar surface area 65.5
7. Number of heavy atoms: 8
8. Surface charge: 0
9. Complexity: 103
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
None yet
Storage method
This product should be sealed and stored in a cool, dry place away from light.
Synthesis method
None yet
Purpose
Organic Synthesis.
