Ethyl p-Nitrobenzoate Ethyl p-Nitrobenzoate

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:99-77-4

MDL number:MFCD00007351

EINECS number:202-786-2

RTECS number:DH5600000

BRN number:1912879

PubChem ID:None

Physical property data

1. Properties: Colorless or light yellow needle-like crystals.

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 57

5. Boiling point (ºC, normal pressure): 186.3

6. Boiling point (ºC, mmHg): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, ºC): 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. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Easily soluble in ethanol and ether, insoluble in water

Toxicological data

Acute toxicity: Mouse peritoneal cavity LD50: 250mg/kg;

Acute toxicity:

Oral LD50 2050mg/kg (mus)

2660 mg /kg(rat)

Main irritant effects:

On skin: May cause inflammation.

In eyes: May cause irritation

Sensitization: No known sensitizing effects.

Ecological data

General�Notes

Water hazard level 1 (German regulations) (self-assessment via list) This substance is slightly hazardous to water.

Do not allow undiluted or large amounts of product to come into contact with groundwater, waterways or sewage systems. .

Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 49.20

2. Molar volume (cm³/mol): 155.6

3. Isotonic specific volume (90.2K ): 407.3

4. Surface tension (dyne/cm): 46.9

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 19.50

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: 4

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 72.1

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 215

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

Avoid contact with strong oxidizing agents.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

Obtained from the esterification of p-nitrobenzoic acid and ethanol.

Purpose

Used as an intermediate in organic synthesis. In the pharmaceutical industry, it is used to produce local anesthetics benzocaine, tetracaine hydrochloride and antitussives for cough relief.