3-benzylidene phthalide

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:575-61-1

mdl number:mfcd00005929

einecs number:209-388-8

rtecs number:ti3686000

brn number:none

pubchem number:24891615

physical property data

1. physical property data

1. character: prismatic crystal

2. melting point108℃（99-102）

toxicological data

none yet

ecological data

none yet

molecular structure data

5. molecular property data:

1. molar refractive index: 66.19

2. molar volume (m³/mol）：173.8

3. isotonic specific volume (90.2k):475.7

4. surface tension (dyne/cm):56.0

5. polarizability（10^-24cm³):26.24

compute chemical data

4. calculated chemical data:

1. hydrophobic parameters calculate reference value (xlogp）：3.5

2. hydrogen bonding number of donors:0

3. hydrogen bonding number of receptors: 2

4. rotatable number of chemical bonds: 1

5. topological molecules polar surface area (tpsa）：26.3

6. heavy atoms quantity: 17

7. surface charge ：0

8. complexity ：326

9. isotope atomic number:0

10. determine the number of atomic stereocenters:0

11. uncertain number of atomic stereocenters:1

12. determine the number of stereocenters of chemical bonds:0

13, uncertain number of chemical bond stereocenters:0

14. number of covalent bond units: 1

properties and stability

1. properties: prismatic crystal.

storage method

synthesis method

2. preparation method:

obtained from the condensation of phthalic anhydride and phenylacetic acid. phthalic anhydride, phenylacetic acid and water

sodium acetate is heated together for a reaction, and the temperature gradually rises to240here

reaction at temperature2-3h, cool the reactants to 140℃，95%

in ethanol, reflux1h, cool and crystallize, filter and dry to obtain benzyl

base phthalein.

purpose

3. uses: pharmaceutical intermediates.

resource:allhdi.com