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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:55-57-2

MDL number:MFCD00035040

EINECS number:200-239-2

RTECS number:DU2550000

BRN number:None

PubChem number:24898259

Physical property data

None

Toxicological data

1, acute toxicity: mice oral LD50: 1200mg/kg; mouse abdominal cavity LD50: 243mg/kg

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 48.71

2. Molar volume (m³/mol):132.5

3. isotonic specific volume (90.2K):369.4

4. Surface Tension (dyne/cm):60.2

5. Polarizability?10^-24cm³):19.31

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 4

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 5

6. Topological molecule polar surface area 103

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 211

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: 2

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

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