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Molecule
4-Fluorotetrahydro-2H-Pyran-4-Carboxylic Acid
CAS: 1150617-62-1 · C6H9FO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1150617-62-1
- Molecular Formula
- C6H9FO3
- Molecular Mass
- 148.13 g/mol
Identifiers
CAS Registry Number
1150617-62-1
SMILES
O=C(O)C1(F)CCOCC1
InChI Key
CGKBHMJXQWPYDK-UHFFFAOYSA-N
InChI
InChI=1S/C6H9FO3/c7-6(5(8)9)1-3-10-4-2-6/h1-4H2,(H,8,9)
Names and Synonyms
- 4-Fluorotetrahydro-2H-Pyran-4-Carboxylic Acid Synonym
- 2H-Pyran-4-carboxylic acid, 4-fluorotetrahydro- Synonym
- 4-Fluorotetrahydro-2H-pyran-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.13 g/mol | CAS Common Chemistry |
| 148.13299999999998 g/mol | RDKit | |
| 148.133 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1(F)CCOCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H9FO3/c7-6(5(8)9)1-3-10-4-2-6/h1-4H2,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=CGKBHMJXQWPYDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluorotetrahydro-2H-pyran-4-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 0.5896999999999999 | RDKit |
| 0.5897 | RDKit | |
| Molar Refractivity | 31.52779999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 148.053572368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 148.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9FO3.
