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.
