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:56-69-9

MDL number:MFCD00005651

EINECS number:200-284-8

RTECS number:YN7100000

BRN number:88199

PubChem ID:None

Physical property data

None

Toxicological data

1, acute toxicity: mouse abdominal cavityLD50 ：200mg/kg
2 , Reproductive toxicity: male rat abdominal cavity TDLo: 30mg/kg, 1 >Mating days before

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 59.65

2. Molar volume (m³/mol）：148.3

3. isotonic specific volume (90.2K):450.3

4. Surface Tension (dyne/cm):85.0

5. Polarizability（10^-24cm³): 23.64

Compute chemical data

1. Reference value for calculating hydrophobic parameters (XlogP): -1.2

2. Number of hydrogen bond donors: 4

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 8

6. Topological molecular polar surface area (TPSA):99.3

7. Number of heavy atoms: 16

8. Surface charge: 0

9. Complexity: 272

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. The number of uncertain atomic stereocenters: 1

13. Determine the number of stereocenters of chemical bonds: 0

14. Uncertain number of 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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