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Molecule
2(3H)-Benzofuranone
CAS: 553-86-6 · C8H6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 553-86-6
- Molecular Formula
- C8H6O2
- Molecular Mass
- 134.13 g/mol
Identifiers
CAS Registry Number
553-86-6
SMILES
O=C1Cc2ccccc2O1
InChI Key
ACZGCWSMSTYWDQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H6O2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2
Names and Synonyms
- 2(3H)-Benzofuranone Systematic Name
- 2(3H)-Benzofuranone Synonym
- Acetic acid, (o-hydroxyphenyl)-, γ-lactone Synonym
- Isophthalide Synonym
- Benzeneacetic acid, 2-hydroxy-, γ-lactone Synonym
- o-Hydroxyphenylacetic acid γ-lactone Synonym
- α-Coumaranone Synonym
- Benzo[b]furan-2(3H)-one Synonym
- 2,3-Dihydrobenzofuran-2-one Synonym
- Cumaranone Synonym
- 2-Coumarone Synonym
- 2-Coumaranone Synonym
- 3H-Benzofuran-2-one Synonym
- NSC 227414 Synonym
- 2-Benzofuranone 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 | |
| Boiling Point | 249 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6O2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ACZGCWSMSTYWDQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50 °C | CAS Common Chemistry |
| Name | 2(3H)-Benzofuranone | 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 | 1.1481 | RDKit |
| Molar Refractivity | 35.781000000000006 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...
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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 = 134.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6O2.
