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Molecule
3-(P-Chlorobenzylidene)Phthalide
CAS: 20526-97-0 · C15H9ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20526-97-0
- Molecular Formula
- C15H9ClO2
- Molecular Mass
- 256.69 g/mol
Identifiers
CAS Registry Number
20526-97-0
SMILES
O=C1OC(=Cc2ccc(Cl)cc2)c2ccccc21
InChI Key
OHRFHJYUEWVXBD-UHFFFAOYSA-N
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
Names and Synonyms
- 3-(P-Chlorobenzylidene)Phthalide Synonym
- 1(3H)-Isobenzofuranone, 3-[(4-chlorophenyl)methylene]- Synonym
- Phthalide, 3-(p-chlorobenzylidene)- Synonym
- 3-[(4-Chlorophenyl)methylene]-1(3H)-isobenzofuranone Synonym
- 3-(4-Chlorobenzal)phthalide Synonym
- 3-(p-Chlorobenzylidene)phthalide Synonym
- 3-(4-Chlorobenzylidene)-2-benzofuran-1(3H)-one Synonym
- 3-[(4-Chlorophenyl)methylidene]-2-benzofuran-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.69 g/mol | CAS Common Chemistry |
| 256.688 g/mol | RDKit | |
| 256.685 g/mol | chempirical lib | |
| 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 |
| 4.0085 | RDKit | |
| Molar Refractivity | 71.18050000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 256.029107208 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 256.69 g/mol. Edit any field — others recompute live.
