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

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