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Molecule
5-Fluoro-1H-Indole-3-Carboxylic Acid
CAS: 23077-43-2 · C9H6FNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23077-43-2
- Molecular Formula
- C9H6FNO2
- Molecular Mass
- 179.15 g/mol
Identifiers
CAS Registry Number
23077-43-2
SMILES
O=C(O)c1c[nH]c2ccc(F)cc12
InChI Key
SDZBAXLIHRBNOV-UHFFFAOYSA-N
InChI
InChI=1S/C9H6FNO2/c10-5-1-2-8-6(3-5)7(4-11-8)9(12)13/h1-4,11H,(H,12,13)
Names and Synonyms
- 5-Fluoro-1H-Indole-3-Carboxylic Acid Systematic Name
- 1H-Indole-3-carboxylic acid, 5-fluoro- Synonym
- Indole-3-carboxylic acid, 5-fluoro- Synonym
- 5-Fluoro-1H-indole-3-carboxylic acid Synonym
- 5-Fluoroindole-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.15 g/mol | CAS Common Chemistry |
| 179.14999999999998 g/mol | RDKit | |
| 180.158 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CNC=2C=CC(F)=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6FNO2/c10-5-1-2-8-6(3-5)7(4-11-8)9(12)13/h1-4,11H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=SDZBAXLIHRBNOV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 234-236 °C (decomp) | CAS Common Chemistry |
| Name | 5-Fluoro-1H-indole-3-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 | |
| 49.3 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
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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.
