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Molecule
1H-Indole-2-Carboxylic Acid, 6-Fluoro-, Ethyl Ester
CAS: 348-37-8 · C11H10FNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 348-37-8
- Molecular Formula
- C11H10FNO2
- Molecular Mass
- 207.20 g/mol
Identifiers
CAS Registry Number
348-37-8
SMILES
CCOC(=O)c1cc2ccc(F)cc2[nH]1
InChI Key
KOLXHQLPMICACW-UHFFFAOYSA-N
InChI
InChI=1S/C11H10FNO2/c1-2-15-11(14)10-5-7-3-4-8(12)6-9(7)13-10/h3-6,13H,2H2,1H3
Names and Synonyms
- 1H-Indole-2-Carboxylic Acid, 6-Fluoro-, Ethyl Ester Synonym
- 1H-Indole-2-carboxylic acid, 6-fluoro-, ethyl ester Synonym
- Indole-2-carboxylic acid, 6-fluoro-, ethyl ester Synonym
- Ethyl 6-fluoro-1H-indole-2-carboxylate Synonym
- 6-Fluoro-1H-indole-2-carboxylic acid ethyl ester Synonym
- Ethyl 6-fluoroindole-2-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.20 g/mol | CAS Common Chemistry |
| 207.20399999999998 g/mol | RDKit | |
| 207.204 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC=2C=CC(F)=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H10FNO2/c1-2-15-11(14)10-5-7-3-4-8(12)6-9(7)13-10/h3-6,13H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KOLXHQLPMICACW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143 °C | CAS Common Chemistry |
| Name | 1H-Indole-2-carboxylic acid, 6-fluoro-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 42.09 Ų | RDKit |
| 38.33 Ų | chempirical lib | |
| LogP | 2.4837 | RDKit |
| Molar Refractivity | 54.213200000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 207.06955678 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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 = 207.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H10FNO2.
