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9H-Fluorene-1-Carboxylic Acid
CAS: 6276-03-5 | C14H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6276-03-5
Molecular Formula:
C14H10O2
Molecular Mass:
210.23 g/mol
Names and Synonyms:
9H-Fluorene-1-Carboxylic Acid
9H-Fluorene-1-carboxylic acid
Fluorene-1-carboxylic acid
NSC 36445
1-Carboxyfluorene
Fluorine-1-carbocylic acid
Identifiers:
SMILES:
O=C(O)c1cccc2c1Cc1ccccc1-2
InChI:
InChI=1S/C14H10O2/c15-14(16)12-7-3-6-11-10-5-2-1-4-9(10)8-13(11)12/h1-7H,8H2,(H,15,16)
Key Properties
Melting Point
246-249 °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 | 210.23 g/mol | CAS Common Chemistry |
| 210.23199999999997 g/mol | RDKit | |
| 210.06807956 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=CC=2C=3C=CC=CC3CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10O2/c15-14(16)12-7-3-6-11-10-5-2-1-4-9(10)8-13(11)12/h1-7H,8H2,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=HTPXFGUCAUTOEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 246-249 °C | CAS Common Chemistry |
| Name | 9H-Fluorene-1-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.9560000000000013 | RDKit |
| Molar Refractivity | 61.64330000000002 | RDKit |
