p-Tolunitrile p-Tolunitrile

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:104-85-8

MDL number:MFCD00001827

EINECS number:203-244-8

RTECS number:XV0700000

BRN number:507386

PubChem ID:None

Physical property data

1. Properties: White or light yellow needle-like crystals.

2. Density (g/mL, 25℃): 0.981

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

4. Melting point (ºC): 26-28

5. Boiling point (ºC, normal pressure): 217.0, 103~106ºC (2666pa)

6. Boiling point (ºC, 10mmHg ): 93-94

7. Refractive index: 1.5285-1.5305

8. Flash point (ºC): 85

9. Specific rotation (º ): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, 20.2ºC): Undetermined

12. Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined Determined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

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

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Insoluble in water, Easily soluble in ethanol and ether.

Toxicological data

1. Skin/eye irritation: Standard Dresser test: rabbit skin contact, 500mg/24HREACTION SEVERITY, slight reaction; Standard Dresser test: rabbit eye contact, 500mg/24HREACTION SEVERITY, slight reaction; 2. Acute toxicity: major Mouse oral LD50: 3800mg/kg; Mouse peritoneal cavity LD50: 1300mg/kg; Rabbit subcutaneous LDLo: 1080mg/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 35.94

2. Molar volume (cm³/mol): 116.1

3. Isotonic specific volume (90.2K): 291.2

4. Surface tension (dyne/cm): 39.6

5. Dielectric constant: 2.27

6. Dipole moment (10^-24 cm³):

7. Polarizability: 14.24

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: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 23.8

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 123

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

1. Avoid contact with oxidizing agents.

2. Exist in mainstream smoke.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. It is prepared by first undergoing diazotization reaction of p-toluidine, and then treating the diazonium salt with potassium cyanide in the presence of cuprous cyanide.

Purpose

It can be used as pharmaceutical and dye intermediates.