2-Carboxybenzaldehyde
Structural formula
| Business number | 03B7 |
|---|---|
| Molecular formula | C8H6O3 |
| Molecular weight | 150.13 |
| label |
2-Carboxybenzaldehyde, o-carboxybenzaldehyde, 2-Formylbenzoic acid, 3-Hydroxyphthalide, Phthalaldehydic acid, Fragrance |
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.
