4,4′-diisocyanate-3,3′-dimethylbiphenyl
structural formula
| business number | 0248 |
|---|---|
| molecular formula | c16h12n2o2 |
| molecular weight | 264.28 |
| label |
dimethylbiphenyl diisocyanate, o-toluene diisocyanate, 3,3′-dimethylbiphenyl-4,4′-diyl diisocyanate, 3,3′-dimethyl-4,4′-biphenylene diisocyanate |
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.