terephthalene diisocyanate 1,4-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: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