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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:115-26-4

mdl number:mfcd00055417

einecs number:204-076-8

rtecs number:td4025000

brn number:1704257

pubchem id:none

physical property data

none yet

toxicological data

none yet

ecological data

none yet

molecular structure data

5. molecular property data:

1. molar refractive index: 35.06

2. molar volume (m³/mol）：138.6

3. isotonic specific volume (90.2k):324.2

4. surface tension (dyne/cm):29.9

5. polarizability（10^-24cm³):13.89

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): none

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 4

4. number of rotatable chemical bonds: 2

5. number of tautomers: none

6. topological molecule polar surface area 23.6

7. number of heavy atoms: 9

8. surface charge: 0

9. complexity: 125

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 yet

storage method

none yet

synthesis method

none yet

purpose

none yet