Phthalonitrile

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:91-15-6

MDL number:MFCD00001771

EINECS number:202-044-8

RTECS number:TI8575000

BRN number:775028

PubChem number:24850384

Physical property data

1. Properties: Colorless needle-like crystals. Can evaporate with water vapor. It can be gradually hydrolyzed into acid by hot hydrochloric acid.

2. Density (g/mL, 25/4℃): Undetermined

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

4. Melting point (ºC): 141

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

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): 162

9. Specific rotation (º): Undetermined

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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

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

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Easily soluble in ethanol, ether, chloroform and benzene, Slightly soluble in water and petroleum.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 51.54

2. Molar volume (cm³/mol): 110.0

3. Isotonic specific volume (90.2K ): 300.6

4. Surface tension (dyne/cm): 55.6

5. Polarizability (10-24cm3): 14.22

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 47.6

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 178

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determined number of chemical bond stereocenters: 0

14. Uncertain number of chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Storage method

Should be sealed and stored in a cool place.

Synthesis method

After phthalimide reacts with ammonia to obtain phthalic acid amide, it is then dehydrated to obtain phthalonitrile. In addition, this product can be obtained by ammoniating phthalic anhydride and then reacting with phosphorus oxychloride, or by ammoxidizing naphthalene pentaamine, or by ammoxidizing o-xylene and ammonia.

Purpose

Used in dyes; pigments and other organic synthesis.