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3-(P-Chlorobenzylidene)Phthalide
CAS: 20526-97-0 | C15H9ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20526-97-0
Molecular Formula:
C15H9ClO2
Molecular Mass:
256.69 g/mol
Names and Synonyms:
3-(P-Chlorobenzylidene)Phthalide
1(3H)-Isobenzofuranone, 3-[(4-chlorophenyl)methylene]-
Phthalide, 3-(p-chlorobenzylidene)-
3-[(4-Chlorophenyl)methylene]-1(3H)-isobenzofuranone
3-(4-Chlorobenzal)phthalide
3-(p-Chlorobenzylidene)phthalide
3-(4-Chlorobenzylidene)-2-benzofuran-1(3H)-one
3-[(4-Chlorophenyl)methylidene]-2-benzofuran-1-one
Identifiers:
SMILES:
O=C1OC(=Cc2ccc(Cl)cc2)c2ccccc21
InChI:
InChI=1S/C15H9ClO2/c16-11-7-5-10(6-8-11)9-14-12-3-1-2-4-13(12)15(17)18-14/h1-9H
Key Properties
Melting Point
152-153 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.69 g/mol | CAS Common Chemistry |
| 256.688 g/mol | RDKit | |
| 256.029107208 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=CC2=CC=C(Cl)C=C2)C=3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C15H9ClO2/c16-11-7-5-10(6-8-11)9-14-12-3-1-2-4-13(12)15(17)18-14/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=OHRFHJYUEWVXBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 152-153 °C | CAS Common Chemistry |
| Name | 3-(p-Chlorobenzylidene)phthalide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.008500000000002 | RDKit |
| Molar Refractivity | 71.18050000000002 | RDKit |
