Malonamide Malonamide

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:108-13-4

MDL number:MFCD00008034

EINECS number:203-553-8

RTECS number:ON9125000

BRN number:1751401

PubChem number:24847915

Physical property data

1. Properties: White monoclinic needle-like crystals.

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 172-175

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

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index (_D²⁰): Not determined

8. Flash point (ºC): Not determined

8. p>

9. Specific rotation (ºC): Undetermined

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

11. Vapor pressure (mmHg , 25ºC): Undetermined

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) partition coefficient : Undetermined

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

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

19. Solubility: Insoluble in alcohol, ether and benzene.

Toxicological data

1. Skin/eye irritation

Standard Draize test: rabbit, skin contact: 500mg, severity of reaction: moderate.

Standard Draize test: Rabbit, eye contact: 100mg/4s, severity of reaction: severe.

2. Acute toxicity: Mouse oral LD50: 6mg/kg; Mouse abdominal LD50: >3mg/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 23.07

2. Molar volume (cm³/mol): 79.6

3. Isotonic specific volume (90.2K ): 219.7

4. Surface tension (dyne/cm): 57.8

5. Polarizability (10-24cm3): 9.14

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -1.8

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

p>

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 5

6. Topological molecule polar surface area 86.2

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 87.1

10. Isotopic origin��Number: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine Number of stereocenters of chemical bonds: 0

14. Number of stereocenters of uncertain chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with strong oxidizing agents.

Storage method

Stored in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. should be kept away from oxidizer, do not store together. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

Obtained from the reaction of diethyl malonate and ammonia. Add ammonia water into the enamel bucket, cool it to below 25°C, slowly add diethyl malonate while stirring, the reaction temperature is about 20°C, and leave it at room temperature for two days after the reaction is completed. Filter out the crystals at the bottom, concentrate under reduced pressure, add decolorizing carbon, filter through suction, cool the crystals, dry at 80°C, and crush to obtain the finished product.

Purpose

Used as raw material for organic synthesis.