o-Phenetidine

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:94-70-2

MDL number:MFCD00007689

EINECS number:202-356-4

RTECS number:SI6465300

BRN number:637069

PubChem ID:None

Physical property data

1. Properties: colorless oily liquid.

2. Density (g/mL, 20℃): 1.051

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

4. Melting point (ºC): -20

5. Boiling point (ºC, normal pressure): 228

6. Boiling point (ºC, 1.87KPa): 127-128

7. Refractive index: 1.5550

8. Flash point (ºC): 80

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 67ºC): 1

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 alcohol, ether and dilute acid, insoluble in water.

Toxicological data

1. Acute toxicity: Mouse oral LDLo: 600mg/kg; Rabbit oral LD50: 600mg/kg;

Ecological data

This substance is harmful to the environment and it is recommended not to let it enter the environment. Special attention should be paid to the pollution of water bodies.

Molecular structure data

1. Molar refractive index: 41.80

2. Molar volume (cm³/mol): 132.2

3. Isotonic specific volume (90.2K ): 329.5

4. Surface tension (dyne/cm): 38.5

5. Polarizability (10-24cm3): 16.57

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: 2

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 35.2

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 95.3

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

It quickly turns brown when exposed to light and air. Avoid contact with oxides, air, and light.

Storage method

Stored sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep away from light. Keep away from fire sources and store away from oxidants and air.

Synthesis method

The reaction of nitrochlorobenzene with ethanol and caustic soda produces o-nitrophenylethyl ether ([610-67-3]), which is then reduced to obtain o-ethoxyaniline.

Purpose

Used as intermediates for dyes, spices and medicines.