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3-Oxo-1-Indancarboxylic Acid
CAS: 29427-69-8 | C10H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29427-69-8
Molecular Formula:
C10H8O3
Molecular Mass:
176.17 g/mol
Names and Synonyms:
3-Oxo-1-Indancarboxylic Acid
1H-Indene-1-carboxylic acid, 2,3-dihydro-3-oxo-
1-Indancarboxylic acid, 3-oxo-
2,3-Dihydro-3-oxo-1H-indene-1-carboxylic acid
3-Oxo-1-indancarboxylic acid
(±)-2,3-Dihydro-3-oxo-1H-indene-1-carboxylic acid
(RS)-1-Carboxy-3-indanone
NSC 225078
3-Oxo-2,3-dihydro-1H-indene-1-carboxylic acid
3-Oxo-1,2-dihydroindene-1-carboxylic acid
Identifiers:
SMILES:
O=C1CC(C(=O)O)c2ccccc21
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)
Key Properties
Melting Point
84 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.17 g/mol | CAS Common Chemistry |
| 176.171 g/mol | RDKit | |
| 176.047344116 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 |
| LogP | 1.4412 | RDKit |
| Molar Refractivity | 45.766300000000015 | RDKit |
