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Molecule
Phthalide
CAS: 87-41-2 · C8H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 87-41-2
- Molecular Formula
- C8H6O2
- Molecular Mass
- 134.13 g/mol
Identifiers
CAS Registry Number
87-41-2
SMILES
O=C1OCc2ccccc21
InChI Key
WNZQDUSMALZDQF-UHFFFAOYSA-N
InChI
InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2
Names and Synonyms
- Phthalide Common Name
- 1(3H)-Isobenzofuranone Synonym
- Phthalide Synonym
- 1-Phthalanone Synonym
- 2-Hydroxymethylbenzoic acid γ-lactone Synonym
- Phthalolactone Synonym
- NSC 1469 Synonym
- 3H-Isobenzofuran-1-one Synonym
- 2-Benzofuran-1(3H)-one Synonym
- 1,3-Dihydro-2-benzofuran-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.13 g/mol | CAS Common Chemistry |
| 134.13399999999996 g/mol | RDKit | |
| 134.134 g/mol | RDKit | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.1636 g/cm3 @ 99.1 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phthalide | CAS Common Chemistry |
| Boiling Point | 290 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OCC=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WNZQDUSMALZDQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75 °C | CAS Common Chemistry |
| Name | Phthalide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.357 | RDKit |
| Molar Refractivity | 35.56150000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 134.036779432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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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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Quick conversion
MW = 134.13 g/mol; density = 1.160 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6O2.
