Structural formula
| Business number | 05T5 |
|---|---|
| Molecular formula | C13H16F3N3O4 |
| Molecular weight | 196.05 |
| label |
3,3,3-Trifluoromethylpropionic acid |
Numbering system
CAS number:564-10-3
MDL number:MFCD00464165
EINECS number:None
RTECS number:None
BRN number:None
PubChem number:24850851
Physical property data
1. Physical property data
1. Melting point:50-53°C.
２. Boiling point:125C.
Toxicological data
None
Ecological data
None yet
Molecular structure data
5. Molecular property data:
1. Molar refractive index: 23.01
2. Molar volume (m3/mol）：122.3
3. isotonic specific volume (90.2K):257.7
4. Surface Tension (dyne/cm):19.6
5. Polarizability（10-24cm3):9.12
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 2
2. Number of hydrogen bond donors: 1
3. Number of hydrogen bond acceptors: 8
4. Number of rotatable chemical bonds: 1
5. Number of tautomers: none
6. Topological molecule polar surface area 37.3
7. Number of heavy atoms: 12
8. Surface charge: 0
9. Complexity: 165
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
None yet
Synthesis method
None yet
Purpose
None yet
“>9.12
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 2
2. Number of hydrogen bond donors: 1
3. Number of hydrogen bond acceptors: 8
4. Number of rotatable chemical bonds: 1
5. Number of tautomers: none
6. Topological molecule polar surface area 37.3
7. Number of heavy atoms: 12
8. Surface charge: 0
9. Complexity: 165
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
None yet
Synthesis method
None yet
Purpose
None yet
