4-chloro-2-trifluoromethylpyrimidine-5-carboxylic acid ethyl ester

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: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

resource:allhdi.com