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Molecule
Fluorene-9-Acetic Acid
CAS: 6284-80-6 · C15H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6284-80-6
- Molecular Formula
- C15H12O2
- Molecular Mass
- 224.26 g/mol
Identifiers
CAS Registry Number
6284-80-6
SMILES
O=C(O)CC1c2ccccc2-c2ccccc21
InChI Key
WFSMJMTYIMFHPV-UHFFFAOYSA-N
InChI
InChI=1S/C15H12O2/c16-15(17)9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14H,9H2,(H,16,17)
Names and Synonyms
- Fluorene-9-Acetic Acid Synonym
- 9H-Fluorene-9-acetic acid Synonym
- Fluorene-9-acetic acid Synonym
- 9-Fluorenylacetic acid Synonym
- NSC 5255 Synonym
- (9H-Fluoren-9-yl)acetic acid Synonym
- 2-(9H-Fluoren-9-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.26 g/mol | CAS Common Chemistry |
| 224.259 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1C=2C=CC=CC2C=3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12O2/c16-15(17)9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14H,9H2,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=WFSMJMTYIMFHPV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138-139 °C | CAS Common Chemistry |
| Name | Fluorene-9-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.273600000000002 | RDKit |
| 3.2736 | RDKit | |
| Molar Refractivity | 65.97380000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 224.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 224.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H12O2.
