Isophenylene diisocyanate 1,3-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:123-61-5

MDL number:MFCD00002018

EINECS number:204-637-7

RTECS number:NR0150000

BRN number:None

PubChem number:24858659

Physical property data

None yet

Toxicological data

1, acute toxicity: mice intravenously LDLO: 5600ug/kg

Ecological data

None yet

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 44.67

2. Molar volume (m³/mol):136.7

3. isotonic specific volume (90.2K):359.2

4. Surface Tension (dyne/cm):47.6

5. Polarizability（10^-24cm³):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: 215

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