5-Trifluoromethyluracil

5-Trifluoromethyluracil Structural Formula

Structural formula

Business number 0169
Molecular formula C5H3F3N2O2
Molecular weight 180.08
label

5-(trifluoromethyl)uracil,

5-Trifluoromethyluracil

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

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