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
