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Molecule
4-Fluoro-1H-Indole-2-Carboxylic Acid
CAS: 399-68-8 · C9H6FNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 399-68-8
- Molecular Formula
- C9H6FNO2
- Molecular Mass
- 179.15 g/mol
Identifiers
CAS Registry Number
399-68-8
SMILES
O=C(O)c1cc2c(F)cccc2[nH]1
InChI Key
KBWWCYDFHITBFO-UHFFFAOYSA-N
InChI
InChI=1S/C9H6FNO2/c10-6-2-1-3-7-5(6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)
Names and Synonyms
- 4-Fluoro-1H-Indole-2-Carboxylic Acid Synonym
- 1H-Indole-2-carboxylic acid, 4-fluoro- Synonym
- Indole-2-carboxylic acid, 4-fluoro- Synonym
- 4-Fluoro-1H-indole-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.15 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC=2C(F)=CC=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6FNO2/c10-6-2-1-3-7-5(6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=KBWWCYDFHITBFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 219-220 °C (decomp) | CAS Common Chemistry |
| Name | 4-Fluoro-1H-indole-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 53.089999999999996 Ų | RDKit |
| 53.09 Ų | RDKit | |
| 49.33 Ų | chempirical lib | |
| LogP | 2.0052 | RDKit |
| Molar Refractivity | 45.216000000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 179.038256652 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| 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 = 179.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6FNO2.
