2-methylformanilide

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:94-69-9

MDL number:MFCD00014122

EINECS number:202-355-9

RTECS number:None

BRN number:2205748

PubChem number:24881406

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 20℃): 1.0948

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

4. Melting point (ºC): 14-15

5. Boiling point (ºC, normal pressure): 243

6. Boiling point (ºC, 2.0KPa): 128-129

7. Refractive index: 1.5589

8. Flash point (ºC): 126

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 85ºC): 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) distribution coefficient: Undetermined

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

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

19. Solubility: Soluble in ethanol, ether and acetone, slightly soluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 40.87

2. Molar volume (cm³/mol): 122.4 ±

3. Isotonic specific volume (90.2 K): 312.6

4. Surface tension (dyne/cm): 42.4

5. Polarizability (10-24cm3): 16.20

Compute chemical data

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

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 2

6. Topological molecule polar surface area 29.1

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 114

10. Number of isotope atoms: 0

11. Determine the atomic stereocenterQuantity: 0

12. Uncertain number of stereocenters of atoms: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain chemical bonds Number of stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

1. Obtained from the reaction of N-formanilide and dimethyl sulfate. Mix N-formanilide and dimethyl sulfate, add potassium hydroxide solution dropwise while stirring and cooling, and control the temperature below 15°C. After the dropwise addition is completed, continue stirring for 1 hour at 20-25°C. The reaction mixture becomes slightly alkaline. Slowly add concentrated ammonia solution dropwise to decompose excess dimethyl sulfate. Then let it stand for layering, take the upper oil and distill it under reduced pressure, and collect the 130-133°C (2.13kPa) fraction, which is N-methylformanilide, with a yield of about 90%.

2. Obtained from the reaction of N-methylaniline and formic acid. Mix N-methylaniline, formic acid and toluene, heat and distill, and after steaming out the water, raise the temperature to 108-110°C to steam out the toluene. The residue is distilled under reduced pressure to obtain the finished product.

Purpose

Used as intermediates in organic synthesis.

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