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