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.