2-Carboxybenzaldehyde

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:119-67-5

MDL number:MFCD00003336

EINECS number:204-342-3

RTECS number:TH7015000

BRN number:742381

PubChem number:24847258

Physical property data

1. Character: frond crystal

2. Density (g/mL, 20℃): 1.404

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

4. Melting point (ºC): 97

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

6. Boiling point ( ºC, KPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

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

19. Solubility: Undetermined

Toxicological data

1. Acute toxicity: Mouse oral LD50: 4480mg/kg

Rat oral LD50: 7500mg/kg

Ecological data

Slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 39.93

2. Molar volume (cm³/mol): 113.6

3. Isotonic specific volume (90.2K): 314.4

4. Surface tension (dyne/cm): 58.6

5. Polarizability (10-24cm3)��15.83

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 1

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 2

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 54.4

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 165

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 Quantity: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with strong oxidants and air.

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and water. Store in a sealed container and avoid contact with air. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment.

Synthesis method

It is obtained by bromination and hydrolysis of phenol. Heat phthalide to 140-145°C, react with bromine, and control the feed rate so that the reaction tail gas is basically free of bromine vapor. After passing bromine, remove the remaining hydrogen bromide by passing carbon dioxide and reducing pressure at 120°C. Add water to the reactant and hydrolyze it in a boiling water bath for 0.5h. After cooling, o-carboxybenzaldehyde precipitates. The yield is 60%.

Purpose

Used as pharmaceutical intermediates.