N-Ethylaniline N-Ethylaniline

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:103-69-5

MDL number:MFCD00009025

EINECS number:203-135-5

RTECS number:BX9800000

BRN number:507468

PubChem number:24866700

Physical property data

1. Properties: yellow-brown transparent oily liquid with aniline odor. ^[1]

2. Melting point (℃): -63.5^[2]

3. Boiling point (℃): 204^[3]

4. Relative density (water=1): 0.96 (20℃)^[4]

5. Relative vapor density (air = 1): 4.18^[5]

6. Saturated vapor pressure (kPa): 0.027 (25℃)^[6]

7. Heat of combustion (kJ/mol): -4687.9^[7]

8. Critical pressure (MPa): 3.58^[8]

9. Octanol/water partition coefficient: 2.16^[9]

10. Flash point (℃): 85 (OC)^[10]

11. Ignition temperature (℃): 479^[11]

12. Explosion upper limit (%): 9.5^[12]

13. Explosion lower limit (%): 1.6^[13]

14. Solubility: Insoluble in water, miscible in many organic solvents such as ethanol and ether. ^[14]

Toxicological data

1. Acute toxicity^[15]

LD50: 334mg/kg (rat oral); 4700mg/kg (rabbit dermal )

LC50: >1130mg/m³ (rat inhalation, 4h)

2. Irritation No information available yet

Ecological data

1. Ecotoxicity^[16] LC50: 105mg/L (48h) (medaka)

2. Biodegradation Properties No data available

3. Non-biodegradability No data available

Molecular structure data

1. Molar refractive index: 49.49

2. Molar volume (cm³/mol): 125.3

3. Isotonic specific volume (90.2K ): 305.9

4. Surface tension (dyne/cm): 35.4

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 16.05

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: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 12

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 65

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. Stability^[17] Stable

2. Incompatible substances^[18] Acids, acid chlorides, acid anhydrides, strong oxidants, carbon dioxide

3. Conditions to avoid contact^[19] Light, heat

4. Polymerization hazard^[20] No polymerization

5. Decomposition products^[21] Amine

Storage method

Storage Precautions^[22] Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. The packaging must be sealed and must not come into contact with air. They should be stored separately from oxidants, acids, and food chemicals, 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

1. Hydrochloric acid method: aniline hydrochloride and ethanol Carry out the reaction at 180°C and 2.94MPa, distill out the excess ethanol and by-product ether, then add 30% NaOH and p-toluenesulfonyl chloride, remove the by-product diethylaniline by steam distillation, and then add sulfuric acid to prepare product.

2. Phosphorus trichloride method: aniline, ethanol and phosphorus trichloride are reacted at 300°C and 9.84MPa, and the reaction mixture is fractionated by vacuum distillation to obtain N-ethylaniline.

Purpose

1. Used in organic synthesis, it is an important intermediate for azo dyes and triphenylmethane dyes; it can also be used as an intermediate for fine chemicals such as rubber additives, explosives, and photographic materials.

2. Used in organic synthesis. ^[23]