4,4′-diisocyanate-3,3′-dimethylbiphenyl

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:91-97-4

MDL number:None

EINECS number:202-112-7

RTECS number:DV3960000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: White solid particles at room temperature

2. Density (g/mL, 25/4℃): 1.197

3. Relative vapor density (g /mL, air=1): Undetermined

4. Melting point (ºC): 70-72

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 0.667kpa): 195-197

7. Refractive index: Undetermined

8. Flash point (ºC): 218

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC ): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): 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 Determined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Not determined.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 78.62

2. Molar volume (cm³/mol): 235.4

3. Isotonic specific volume (90.2K ): 598.3

4. Surface tension (dyne/cm): 41.7

5. Polarizability (10-24cm3): 31.17

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 5.9

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 58.9

7.Chongyuan��Number: 20

8. Surface charge: 0

9. Complexity: 384

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

Keep away from fire and heat sources, seal and store in a cool, dry environment, away from moisture.

Synthesis method

None yet

Purpose

Pharmaceutical and pesticide intermediates.