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(1S,2S)-2-Fluorocyclopropanecarboxylic Acid
CAS: 127199-14-8 | C4H5FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
127199-14-8
Molecular Formula:
C4H5FO2
Molecular Mass:
104.08 g/mol
Names and Synonyms:
(1S,2S)-2-Fluorocyclopropanecarboxylic Acid
Cyclopropanecarboxylic acid, 2-fluoro-, (1S,2S)-
Cyclopropanecarboxylic acid, 2-fluoro-, (1S-cis)-
(1S,2S)-2-Fluorocyclopropanecarboxylic acid
(+)-cis-2-Fluorocyclopropanecarboxylic acid
(1S,2S)-2-Fluorocyclopropane-1-carboxylic acid
(1S,2S)-2-Fluorocyclopropanecarboxylic acid
Identifiers:
SMILES:
O=C(O)[C@@H]1C[C@@H]1F
InChI:
InChI=1S/C4H5FO2/c5-3-1-2(3)4(6)7/h2-3H,1H2,(H,6,7)/t2-,3+/m1/s1
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.08 g/mol | CAS Common Chemistry |
| 104.08000000000001 g/mol | RDKit | |
| 104.02735762 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CC1F | CAS Common Chemistry |
| InChI | InChI=1S/C4H5FO2/c5-3-1-2(3)4(6)7/h2-3H,1H2,(H,6,7)/t2-,3+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HZQKMZGKYVDMCT-GBXIJSLDSA-N | CAS Common Chemistry |
| Name | (1S,2S)-2-Fluorocyclopropanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.4290000000000001 | RDKit |
| Molar Refractivity | 20.638799999999996 | RDKit |
