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:51-80-9

MDL number:MFCD00008328

EINECS number:200-124-7

RTECS number:PA6700000

BRN number:1731946

PubChem number:24848864

Physical property data

None

Toxicological data

1. Acute toxicity: mouse abdominal LD50: 220mg/kg; quail oral LD50: >316mg/kg

Ecological data

None

Molecular structure data

1. Molar refractive index: 32.65

2. Molar volume (cm³/mol): 125.5

3. Isotonic specific volume (90.2K ): 282.4

4. Surface tension (dyne/cm): 25.5

5. Polarizability (10-24cm3): 12.94

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.4

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 6.5

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 35.3

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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