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Molecule
(1S,2S)-2-Fluorocyclopropanecarboxylic Acid
CAS: 127199-14-8 · C4H5FO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 127199-14-8
- Molecular Formula
- C4H5FO2
- Molecular Mass
- 104.08 g/mol
Identifiers
CAS Registry Number
127199-14-8
SMILES
O=C(O)[C@@H]1C[C@@H]1F
InChI Key
HZQKMZGKYVDMCT-GBXIJSLDSA-N
InChI
InChI=1S/C4H5FO2/c5-3-1-2(3)4(6)7/h2-3H,1H2,(H,6,7)/t2-,3+/m1/s1
Names and Synonyms
- (1S,2S)-2-Fluorocyclopropanecarboxylic Acid Systematic Name
- Cyclopropanecarboxylic acid, 2-fluoro-, (1S,2S)- Synonym
- Cyclopropanecarboxylic acid, 2-fluoro-, (1S-cis)- Synonym
- (1S,2S)-2-Fluorocyclopropanecarboxylic acid Synonym
- (+)-cis-2-Fluorocyclopropanecarboxylic acid Synonym
- (1S,2S)-2-Fluorocyclopropane-1-carboxylic acid Synonym
- (1S,2S)-2-Fluorocyclopropanecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.08 g/mol | CAS Common Chemistry |
| 104.08000000000001 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 |
| 0.429 | RDKit | |
| Molar Refractivity | 20.638799999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 104.02735762 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 104.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5FO2.
