p-Cyanobenzaldehyde 4-Cyanobenzaldehyde

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:105-07-7

MDL number:MFCD00003376

EINECS number:203-267-3

RTECS number:CU5250000

BRN number:606473

PubChem ID:None

Physical property data

1. Properties: white crystalline powder.

2. Density (g/mL, 25℃): Undetermined

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

4. Melting point (ºC): 99~103

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

6. Boiling point (ºC, 1.60kpa): 133

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 20ºC): Not determined

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

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

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

19. Solubility: Insoluble in water.

Toxicological data

Acute toxicity: mouse peritoneal cavity LD50: 100mg/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 36.28

2. Molar volume (cm³/mol): 113.5

3. Isotonic specific volume (90.2K ): 300.2

4. Surface tension (dyne/cm): 48.9

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 14.38

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: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 40.9

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 159

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. Uncertain number of chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxidants, reducing agents and air.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire, heat sources and anti-static. It should be stored separately from strong alkali and acidic materials, and avoid mixed storage. 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

None

Purpose

Used in organic synthesis.