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Molecule
1,3-Dihydro-1-Oxo-5-Isobenzofurancarboxylic Acid
CAS: 4792-29-4 · C9H6O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4792-29-4
- Molecular Formula
- C9H6O4
- Molecular Mass
- 178.14 g/mol
Identifiers
CAS Registry Number
4792-29-4
SMILES
O=C(O)c1ccc2c(c1)COC2=O
InChI Key
QTWUWCFGWYYRRL-UHFFFAOYSA-N
InChI
InChI=1S/C9H6O4/c10-8(11)5-1-2-7-6(3-5)4-13-9(7)12/h1-3H,4H2,(H,10,11)
Names and Synonyms
- 1,3-Dihydro-1-Oxo-5-Isobenzofurancarboxylic Acid Synonym
- 5-Isobenzofurancarboxylic acid, 1,3-dihydro-1-oxo- Synonym
- 5-Phthalancarboxylic acid, 1-oxo- Synonym
- 1,3-Dihydro-1-oxo-5-isobenzofurancarboxylic acid Synonym
- 1,4-Benzenedicarboxylic acid, (hydroxymethyl)-, γ-lactone Synonym
- Phthalide-5-carboxylic acid Synonym
- 5-Carboxyphthalide Synonym
- 1-Oxo-1,3-dihydroisobenzofuran-5-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.14 g/mol | CAS Common Chemistry |
| 178.14299999999994 g/mol | RDKit | |
| 178.143 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C2C(=O)OCC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6O4/c10-8(11)5-1-2-7-6(3-5)4-13-9(7)12/h1-3H,4H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=QTWUWCFGWYYRRL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Dihydro-1-oxo-5-isobenzofurancarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.6 Ų | RDKit |
| LogP | 1.0552 | RDKit |
| Molar Refractivity | 42.52080000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 178.026608672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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 = 178.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6O4.
