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Molecule
Benzylidenephthalide
CAS: 575-61-1 · C15H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 575-61-1
- Molecular Formula
- C15H10O2
- Molecular Mass
- 222.24 g/mol
Identifiers
CAS Registry Number
575-61-1
SMILES
O=C1OC(=Cc2ccccc2)c2ccccc21
InChI Key
YRTPZXMEBGTPLM-UHFFFAOYSA-N
InChI
InChI=1S/C15H10O2/c16-15-13-9-5-4-8-12(13)14(17-15)10-11-6-2-1-3-7-11/h1-10H
Names and Synonyms
- Benzylidenephthalide Common Name
- 1(3H)-Isobenzofuranone, 3-(phenylmethylene)- Synonym
- Phthalide, 3-benzylidene- Synonym
- 3-(Phenylmethylene)-1(3H)-isobenzofuranone Synonym
- 3-Benzylidenephthalide Synonym
- 3-Benzalphthalide Synonym
- Benzalphthalide Synonym
- Benzylidenephthalide Synonym
- Escalol 547 Synonym
- NSC 2824 Synonym
- 3-Benzylidene-2-benzofuran-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.24 g/mol | CAS Common Chemistry |
| 222.243 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=CC=2C=CC=CC2)C=3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C15H10O2/c16-15-13-9-5-4-8-12(13)14(17-15)10-11-6-2-1-3-7-11/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=YRTPZXMEBGTPLM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108 °C | CAS Common Chemistry |
| Name | Benzylidenephthalide | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 3.355100000000002 | RDKit |
| 3.3551 | RDKit | |
| Molar Refractivity | 66.17050000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 222.06807956 g/mol | RDKit |
| Boiling Point | 198-205 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 222.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H10O2.
