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
