4-Chloro-2-trifluoromethylpyrimidine-5-carboxylic acid ethyl ester
Structural formula
| Business number | 07F8 |
|---|---|
| Molecular formula | C8H6ClF3N2O2 |
| Molecular weight | 254.59 |
| label |
2-Trifluoromethyl-4-chloropyrimidine-5-carboxylic acid ethyl ester, 2-Trifluoromethyl-4-chloro-5-pyrimidinecarboxylic acid ethyl ester, 4-Chloro-2-trifluoromethyl-pyrimidine-5-carboxylic acid ethyl ester, Heterocyclic compounds |
Numbering system
CAS number:720-01-4
MDL number:MFCD00173897
EINECS number:None
RTECS number:None
BRN number:None
PubChem ID:None
Physical property data
1. Character: Undetermined
2. Density (g/mL,25/4℃):1.45
3. Relative vapor density ( g/mL,AIR =1): Undetermined
4. Melting point (ºC):36 -37
5. Boiling point (ºC,Normal pressure):95
6. Boiling point (ºC,5.2kPa): Undetermined
7. Refractive Index: Undetermined
8. Flash Point (ºC): Undetermined
9. Specific optical 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. Oil and water (octanol/Logarial value of the partition coefficient of water: undetermined
17. Explosion limit (% ,V/V): Undetermined
18. Lower explosion limit (%,V/V): Undetermined
19. Solubility: Undetermined
Toxicological data
None yet
Ecological data
None yet
Molecular structure data
1. Molar refractive index: 48.71
2. Molar volume（m3/ mol）：175.7
3. isotonic ratio（ 90.2K）：433.2
4. Surface Tension（dyne/cm）：36.9
5. Dielectric constant:
6. Dipole moment（10 -24cm3)：
7. Polarizability: 19.31
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 2.3
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 7
4. Number of rotatable chemical bonds: 3
5. Number of tautomers: none
6. Topological molecule polar surface area 52.1
7. Number of heavy atoms: 16
8. Surface charge: 0
9. Complexity: 262
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain atomic stereocenter Number of stereocenters: 0
13. Determine the number of stereocenters of chemical bonds: 0
14. Uncertain number of stereocenters of chemical bonds: 0
15. Total Number of price key units: 1
Properties and stability
None yet
Storage method
None yet
Synthesis method
None yet
Purpose
None yet
