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Molecule
3-Fluoro-5-Methylbenzoic Acid
CAS: 518070-19-4 · C8H7FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 518070-19-4
- Molecular Formula
- C8H7FO2
- Molecular Mass
- 154.14 g/mol
Identifiers
CAS Registry Number
518070-19-4
SMILES
Cc1cc(F)cc(C(=O)O)c1
InChI Key
XPUFVYIUPYNLPD-UHFFFAOYSA-N
InChI
InChI=1S/C8H7FO2/c1-5-2-6(8(10)11)4-7(9)3-5/h2-4H,1H3,(H,10,11)
Names and Synonyms
- 3-Fluoro-5-Methylbenzoic Acid Systematic Name
- Benzoic acid, 3-fluoro-5-methyl- Synonym
- 3-Fluoro-5-methylbenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.14 g/mol | CAS Common Chemistry |
| 154.14000000000001 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(F)=CC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7FO2/c1-5-2-6(8(10)11)4-7(9)3-5/h2-4H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=XPUFVYIUPYNLPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Fluoro-5-methylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.83232 | RDKit |
| 1.8323 | RDKit | |
| Molar Refractivity | 38.09630000000001 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
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
