3-methyl-1-(3′-phenylaminosulfonate)-5-pyrazolinone

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:89-29-2

mdl number:mfcd00035707

einecs number:201-895-2

rtecs number:none

brn number:none

pubchem number:24880066

physical property data

none

toxicological data

none

ecological data

none

molecular structure data

1. molar refractive index: 62.87

2. molar volume (cm³/mol): 165.6

3. isotonic specific volume (90.2k ): 471.1

4. surface tension (dyne/cm): 65.5

5. polarizability (10-24cm3): 24.92

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): -0.2

2. number of hydrogen bond donors: 1

3. number of hydrogen bond acceptors: 5

4. number of rotatable chemical bonds: 2

5. number of tautomers: 3

6. topological molecule polar surface area 101

7. number of heavy atoms: 17

8. surface charge: 0

9. complexity: 452

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