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Fluorenone-4-Carboxylic Acid
CAS: 6223-83-2 | C14H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6223-83-2
Molecular Formula:
C14H8O3
Molecular Mass:
224.21 g/mol
Names and Synonyms:
Fluorenone-4-Carboxylic Acid
9H-Fluorene-4-carboxylic acid, 9-oxo-
Fluorene-4-carboxylic acid, 9-oxo-
9-Oxo-9H-fluorene-4-carboxylic acid
Fluorenone-5-carboxylic acid
9-Oxofluorene-4-carboxylic acid
9-Fluorenone-4-carboxylic acid
Fluorenone-4-carboxylic acid
4-Carboxy-9-fluorenone
NSC 27908
Identifiers:
SMILES:
O=C(O)c1cccc2c1-c1ccccc1C2=O
InChI:
InChI=1S/C14H8O3/c15-13-9-5-2-1-4-8(9)12-10(13)6-3-7-11(12)14(16)17/h1-7H,(H,16,17)
Key Properties
Melting Point
218-225 °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 | 224.21 g/mol | CAS Common Chemistry |
| 224.21499999999997 g/mol | RDKit | |
| 224.047344116 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=CC=2C(=O)C=3C=CC=CC3C12 | CAS Common Chemistry |
| InChI | InChI=1S/C14H8O3/c15-13-9-5-2-1-4-8(9)12-10(13)6-3-7-11(12)14(16)17/h1-7H,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=AFQYQSWTVCNJQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 218-225 °C | CAS Common Chemistry |
| Name | Fluorenone-4-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 2.5962000000000005 | RDKit |
| Molar Refractivity | 62.26980000000002 | RDKit |
