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Molecule
Α-Fluorobenzeneacetic Acid
CAS: 1578-63-8 · C8H7FO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1578-63-8
- Molecular Formula
- C8H7FO2
- Molecular Mass
- 154.14 g/mol
Identifiers
CAS Registry Number
1578-63-8
SMILES
O=C(O)C(F)c1ccccc1
InChI Key
ATPPNMLQNZHDOG-UHFFFAOYSA-N
InChI
InChI=1S/C8H7FO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)
Names and Synonyms
- Α-Fluorobenzeneacetic Acid Synonym
- α-Fluorobenzeneacetic acid Synonym
- α-Fluorophenylacetic acid Synonym
- 2-Fluoro-2-phenylacetic acid Synonym
- (±)-2-Fluoro-2-phenylacetic acid Synonym
- (±)-α-Fluorophenylacetic acid Synonym
- Benzeneacetic acid, α-fluoro- Synonym
- Acetic acid, fluorophenyl- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.14 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(F)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7FO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ATPPNMLQNZHDOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83-85 °C | CAS Common Chemistry |
| Name | α-Fluorobenzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.7818 | RDKit |
| Molar Refractivity | 37.92680000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 154.043007684 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 154.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7FO2.
