5-trifluoromethyluracil 5-(trifluoromethyl)uracil

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:54-20-6

mdl number:mfcd00006024

einecs number:200-197-5

rtecs number:yr1750000

brn number:none

pubchem number:24853372

physical property data

none

toxicological data

1, acute toxicity: mouse abdominal cavity ld50: 800 mg/kg

ecological data

none

molecular structure data

1. molar refractive index: 29.79

2. molar volume (m³/mol）：115.8

3. isotonic specific volume(90.2 k)：275.0

4. surface tension(dyne/cm)：31.7

5. polarizability(10-24cm³)：11.81

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): none

2. number of hydrogen bond donors: 2

3. number of hydrogen bond acceptors: 5

4. number of rotatable chemical bonds: 0

5. number of tautomers: 9

6. topological molecule polar surface area 58.2

7. number of heavy atoms: 12

8. surface charge: 0

9. complexity: 268

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

storage method

none

synthesis method

none

purpose

none