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
• 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