diphenylacetic acid
Structural formula
| Business number | 0390 |
|---|---|
| Molecular formula | C14H12O2 |
| Molecular weight | 212.25 |
| label |
(C6H5)2CHCO2H, Fragrance |
Numbering system
CAS number:117-34-0
MDL number:MFCD00004251
EINECS number:204-185-0
RTECS number:AH2515000
BRN number:1910978
PubChem number:24866907
Physical property data
1. Character: white crystal
2. Density (g/mL, 25℃): 1,257
3. Relative vapor density (g/mL, air=1) : Undetermined
4. Melting point (ºC): 147-149
5. Boiling point (ºC, normal pressure): 195
6. Boiling point (ºC , KPa): Not determined
7. Refractive index: Not determined
8. Flash point (ºC): Not determined
9. Specific rotation ( º): Not determined
10. Autoignition point or ignition temperature (ºC): Not determined
11. Vapor pressure (mmHg, ºC): Not determined
12. Saturated vapor pressure (kPa, ºC): Undetermined
13. Heat of combustion (KJ/mol): Undetermined
14. Critical temperature (ºC): Undetermined Determined
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: Easily soluble in heat Water, hot ethanol, soluble in ether, chloroform, slightly soluble in cold water.
Toxicological data
1. Acute toxicity: Mouse oral LD5O: 3200mg/kg; Rat oral LD5O: 5540mg/kg
Ecological data
Slightly harmful to water.
Molecular structure data
1. Molar refractive index: 61.76
2. Molar volume (cm3/mol): 180.7
3. Isotonic specific volume (90.2K ): 478.5
4. Surface tension (dyne/cm): 49.1
5. Polarizability (10-24cm3): 24.48
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: 3
5. Number of tautomers: none
6. Topological molecule polar surface area 37.3
7. Number of heavy atoms: 16
8. Surface charge: 0
9. Complexity: 207
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
Stable at room temperature and pressure, avoid contact with strong oxidants.
Storage method
Stored in a cool, ventilated warehouse. Keep away from fire and water 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
1. Obtained from the reduction of diphenylglycolic acid.
2. Preparation method:
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Add 250 mL of glacial acetic acid, 15 g of red phosphorus, and 5 g of iodine into a 1L reaction bottle. The reaction will be complete after 15 to 20 minutes. Add 5 mL of water and 100 g (0.44 mol) of diphenylglycolic acid (2), and reflux for at least 2.5 hours. Filter to remove unreacted red phosphorus. Pour the filtrate into 1L cold water containing 20-25g sodium bicarbonate while it is hot. Filter the precipitated white or light yellow solid, wash with cold water and dry to obtain 88-90g of compound (1). , the yield is 94%~99%, mp141~144℃, recrystallize with 50% ethanol to obtain a white solid, mp144~155℃. [1]
Purpose
Used in organic synthesis.