phenylpropinoic acid

Phenylpropinoic acid structural formula

Structural formula

Business number 070P
Molecular formula C9H6O2
Molecular weight 146.14

phenylpropinoic acid,

Phenylacetylenecarboxylic acid,

Phenylpropynoic acid,


Alkynoic acid derivatives

Numbering system

CAS number:637-44-5

MDL number:MFCD00004361

EINECS number:211-285-8

RTECS number:None

BRN number:742587

PubChem number:24887398

Physical property data

1. Properties: White lens powder.

2. Density (g/mL, 25/4℃): Undetermined

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

4. Melting point (ºC): 135-137

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

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined Determined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (kPa, 25ºC): Not determined

12. Saturated vapor pressure (kPa, 60ºC): 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: Undetermined.

Toxicological data


Ecological data

Do not allow undiluted or large quantities of products that are slightly hazardous to water 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: 40.30

2. Molar volume (cm3/mol): 117.3

3. Isotonic specific volume (90.2K ): 323.2

4. Surface tension (dyne/cm): 57.5

5. Polarizability (10-24cm3): 15.97

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Extension�Molecular polar surface area 37.3

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 200

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

13. Determine the number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

Keep away from oxides.

Storage method

Store in an airtight container in a cool, dry place. Store away from oxidizing agents.

Synthesis method

1. Preparation method:

In a reaction bottle equipped with a stirrer and a reflux condenser , add 1.2L of 95% ethanol and 252g of potassium hydroxide (4.5mol), stir to dissolve. Cool to 40~50°C, add 336g (1.0mol) of α,β-dibromo-βphenylpropionic acid ethyl ester (2), and heat to reflux for 5 hours after the reaction becomes stable. Cool, filter out the precipitate (retained), adjust the filtrate to neutrality with concentrated hydrochloric acid, then filter out the precipitate (retained), and recover ethanol by distillation under normal pressure. Combine the residue with the precipitate (3) filtered above, dissolve it in 800 mL of water, and add crushed ice to make it about 1.8L. Use 20% sulfuric acid in an ice water bath to make it highly acidic , and a light brown solid will precipitate. Filter it with suction and wash with 2% dilute sulfuric acid. Dissolve the filtered solid in 1.5L (5%) sodium carbonate, decolorize with activated carbon, filter with suction, cool and add 200g of crushed ice. Adjust to strong acidity with 20% sulfuric acid, precipitate the solid, suction filter, wash with 2% sulfuric acid and water in sequence, and dry in a vacuum dryer to obtain 115g of phenylpropinoic acid (1), with a yield of 79%. Recrystallize with carbon tetrachloride to obtain 70g of pure product, mp 135~136℃. Note: ① When adding sulfuric acid, it should be done at low temperature as much as possible to prevent decarboxylation reaction. [1]



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