diphenylacetic acid

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: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.