terephthalene diisocyanate 1,4-phenylene diisocyanate
structural formula
| business number | 02q4 |
|---|---|
| molecular formula | c8h4n2o2 |
| molecular weight | 160.13 |
| label |
(+)-2-(2-fluoro-4-biphenyl)-propionic acid, terephthalic diisocyanate, 1,4-phenyl diisocyanate, 1-propylpiperazine dihydrobromide, p-phenylene diisocyanate, 1,4-phenylene isocyanate, benzene 1,4-diisocyanate, 1,4-phenylene diisocyanate, 1,4-benzenediisocyanate, 1,4-diisocyanato-benzen, 1,4-diisocyanatobenzene, 1,4-diisocyanato-benzene, benzene,1,4-diisocyanato-, isocyanic acid, p-phenylene ester |
numbering system
cas number:104-49-4
mdl number:mfcd00002025
einecs number:203-207-6
rtecs number:cz6150000
brn number:none
pubchem number:24855867
physical property data
1. characteristics: undetermined
2. density (g/ml, 20℃): undetermined
3. relative vapor density (g/ml, air=1 ): undetermined
4. melting point (ºc): 96-99
5. boiling point (ºc, normal pressure): 260
6. boiling point ( ºc, kpa): not determined
7. refractive index: not determined
8. flash point (ºc): >110
9. specific rotation (º): not determined
10. autoignition point or ignition temperature (ºc): not determined
11. vapor pressure (mmhg, 20ºc): <0.01
12. saturated vapor pressure (kpa, ºc): undetermined
13. heat of combustion (kj/mol): undetermined
14. critical temperature (ºc): undetermined
15. critical pressure (kpa): undetermined
16. log value of oil-water (octanol/water) partition coefficient: undetermined
17. explosion upper limit (%, v/v): undetermined
18. explosion lower limit (%, v/v): undetermined
19. solubility: undetermined
toxicological data
1. skin/eye irritation: standard dresser test: rabbit skin contact, 500mgreaction severity, strong reaction; 2. acute toxicity: rat inhalation lclo: 335mg/m3/24h; 3. other multi-dose toxicity: rat inhalation tclo: 77100μg/kg/7h/5d-i;mouse inhaled tclo: 77100μg/kg/7h/5d-i; cat inhaled tclo: 77100μg/kg/7h/5d-i; rabbit inhaled tclo: 77100μg/kg/7h/5d-i; guinea pig inhalation tclo: 77100μg/kg /7h/5d-i;
ecological data
none yet
molecular structure data
1. molar refractive index: 44.67
2. molar volume (cm3/mol): 136.7
3. isotonic specific volume (90.2k ): 359.2
4. surface tension (dyne/cm): 47.6
5. dielectric constant:
6. dipole moment (10-24cm3):
7. polarizability: 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: 205
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