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Molecule
3-Phenylphthalide
CAS: 5398-11-8 · C14H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5398-11-8
- Molecular Formula
- C14H10O2
- Molecular Mass
- 210.23 g/mol
Identifiers
CAS Registry Number
5398-11-8
SMILES
O=C1OC(c2ccccc2)c2ccccc21
InChI Key
SQFMIHCARVMICF-UHFFFAOYSA-N
InChI
InChI=1S/C14H10O2/c15-14-12-9-5-4-8-11(12)13(16-14)10-6-2-1-3-7-10/h1-9,13H
Names and Synonyms
- 3-Phenylphthalide Synonym
- 1(3H)-Isobenzofuranone, 3-phenyl- Synonym
- Phthalide, 3-phenyl- Synonym
- 3-Phenyl-1(3H)-isobenzofuranone Synonym
- 3-Phenylphthalide Synonym
- (±)-3-Phenylphthalide Synonym
- NSC 4572 Synonym
- 3-Phenylisobenzofuran-1-one Synonym
- 3-Phenyl-3H-2-benzofuran-1-one Synonym
- 3-Phenyl-1,3-dihydro-2-benzofuran-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.23 g/mol | CAS Common Chemistry |
| 210.232 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(C=2C=CC=CC2)C=3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10O2/c15-14-12-9-5-4-8-11(12)13(16-14)10-6-2-1-3-7-10/h1-9,13H | CAS Common Chemistry |
| InChI Key | InChIKey=SQFMIHCARVMICF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147-148 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 3-Phenylphthalide | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 2.9464000000000015 | RDKit |
| 2.9464 | RDKit | |
| Molar Refractivity | 60.14250000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 210.06807956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 210.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H10O2.
