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Molecule
2-Pyridinecarboxylic Acid, 6-Fluoro-, Methyl Ester
CAS: 455-71-0 · C7H6FNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 455-71-0
- Molecular Formula
- C7H6FNO2
- Molecular Mass
- 155.13 g/mol
Identifiers
CAS Registry Number
455-71-0
SMILES
COC(=O)c1cccc(F)n1
InChI Key
NMRCOWOPRPIBPQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H6FNO2/c1-11-7(10)5-3-2-4-6(8)9-5/h2-4H,1H3
Names and Synonyms
- 2-Pyridinecarboxylic Acid, 6-Fluoro-, Methyl Ester Systematic Name
- 2-Pyridinecarboxylic acid, 6-fluoro-, methyl ester Synonym
- Picolinic acid, 6-fluoro-, methyl ester Synonym
- 6-Fluoropyridine-2-carboxylic acid methyl ester Synonym
- Methyl 6-fluoropyridine-2-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.13 g/mol | CAS Common Chemistry |
| 155.128 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=NC(F)=CC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6FNO2/c1-11-7(10)5-3-2-4-6(8)9-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NMRCOWOPRPIBPQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Pyridinecarboxylic acid, 6-fluoro-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| 38.66 Ų | chempirical lib | |
| LogP | 1.0072999999999999 | RDKit |
| 1.0073 | RDKit | |
| Molar Refractivity | 35.53450000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 155.038256652 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 = 155.13 g/mol. Edit any field — others recompute live.
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