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Molecule
Benzoic Acid, 3-Fluoro-, Methyl Ester
CAS: 455-68-5 · C8H7FO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 455-68-5
- Molecular Formula
- C8H7FO2
- Molecular Mass
- 154.14 g/mol
Identifiers
CAS Registry Number
455-68-5
SMILES
COC(=O)c1cccc(F)c1
InChI Key
YXZNVLYXBIIIOB-UHFFFAOYSA-N
InChI
InChI=1S/C8H7FO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
Names and Synonyms
- Benzoic Acid, 3-Fluoro-, Methyl Ester Systematic Name
- Benzoic acid, 3-fluoro-, methyl ester Synonym
- Benzoic acid, m-fluoro-, methyl ester Synonym
- Methyl m-fluorobenzoate Synonym
- Methyl 3-fluorobenzoate Synonym
- 3-Fluorobenzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.14 g/mol | CAS Common Chemistry |
| Boiling Point | 194-195 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C=1C=CC=C(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7FO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YXZNVLYXBIIIOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -10 °C | CAS Common Chemistry |
| Name | Benzoic acid, 3-fluoro-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.6122999999999998 | RDKit |
| 1.6123 | RDKit | |
| 1.46 | chempirical lib | |
| Molar Refractivity | 37.739500000000014 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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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.
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.
