isophenylene diisocyanate 1,3-phenylene diisocyanate

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:123-61-5

mdl number:mfcd00002018

einecs number:204-637-7

rtecs number:nr0150000

brn number:none

pubchem number:24858659

physical property data

none yet

toxicological data

1, acute toxicity: mice intravenously ldlo: 5600ug/kg

ecological data

none yet

molecular structure data

5. molecular property data:

1. molar refractive index: 44.67

2. molar volume (m³/mol):136.7

3. isotonic specific volume (90.2k):359.2

4. surface tension (dyne/cm):47.6

5. polarizability（10^-24cm³):17.71

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 3.5

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 58.9

7. number of heavy atoms: 12

8. surface charge: 0

9. complexity: 215

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