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