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4-Fluorotetrahydro-2H-Pyran-4-Carboxylic Acid
CAS: 1150617-62-1 | C6H9FO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1150617-62-1
Molecular Formula:
C6H9FO3
Molecular Weight:
148.13299999999998 g/mol
Names and Synonyms:
4-Fluorotetrahydro-2H-Pyran-4-Carboxylic Acid
2H-Pyran-4-carboxylic acid, 4-fluorotetrahydro-
4-Fluorotetrahydro-2H-pyran-4-carboxylic acid
Identifiers:
SMILES:
O=C(O)C1(F)CCOCC1
InChI:
InChI=1S/C6H9FO3/c7-6(5(8)9)1-3-10-4-2-6/h1-4H2,(H,8,9)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 148.13 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1(F)CCOCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H9FO3/c7-6(5(8)9)1-3-10-4-2-6/h1-4H2,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=CGKBHMJXQWPYDK-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-Fluorotetrahydro-2H-pyran-4-carboxylic acid None | Legacy Database |
| LogP | 0.5896999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.13299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.053572368 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.52779999999999 | RDKit |
