isophenylene diisocyanate 1,3-phenylene diisocyanate
structural formula
| business number | 03gv |
|---|---|
| molecular formula | c8h4n2o2 |
| molecular weight | 160.13 |
| label |
isocyanate, 1,3-phenyl diisocyanate, 1,3-diisophenycyanate, aromatic compounds |
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
