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Molecule
3-Oxo-1-Indancarboxylic Acid
CAS: 29427-69-8 · C10H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29427-69-8
- Molecular Formula
- C10H8O3
- Molecular Mass
- 176.17 g/mol
Identifiers
CAS Registry Number
29427-69-8
SMILES
O=C1CC(C(=O)O)c2ccccc21
InChI Key
HXLJFMRZKCSTQD-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O3/c11-9-5-8(10(12)13)6-3-1-2-4-7(6)9/h1-4,8H,5H2,(H,12,13)
Names and Synonyms
- 3-Oxo-1-Indancarboxylic Acid Synonym
- 1H-Indene-1-carboxylic acid, 2,3-dihydro-3-oxo- Synonym
- 1-Indancarboxylic acid, 3-oxo- Synonym
- 2,3-Dihydro-3-oxo-1H-indene-1-carboxylic acid Synonym
- 3-Oxo-1-indancarboxylic acid Synonym
- (±)-2,3-Dihydro-3-oxo-1H-indene-1-carboxylic acid Synonym
- (RS)-1-Carboxy-3-indanone Synonym
- NSC 225078 Synonym
- 3-Oxo-2,3-dihydro-1H-indene-1-carboxylic acid Synonym
- 3-Oxo-1,2-dihydroindene-1-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.17 g/mol | CAS Common Chemistry |
| 176.171 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1C=2C=CC=CC2C(=O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O3/c11-9-5-8(10(12)13)6-3-1-2-4-7(6)9/h1-4,8H,5H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=HXLJFMRZKCSTQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84 °C | CAS Common Chemistry |
| Name | 3-Oxo-1-indancarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 1.4412 | RDKit |
| Molar Refractivity | 45.766300000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 176.047344116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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 = 176.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8O3.
