3-Benzylidene phthalide
Structural formula
| Business number | 05V0 |
|---|---|
| Molecular formula | C10H15O2 |
| Molecular weight | 222.24 |
| label |
Phthalide anhydride, benzylidene phthalide, benzylidene, benzyl phthalolactone, 3-Benzylidenephthalide, Medicine |
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.