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Molecule
3-Fluoro-4-Methylbenzoic Acid
CAS: 350-28-7 · C8H7FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 350-28-7
- Molecular Formula
- C8H7FO2
- Molecular Mass
- 154.14 g/mol
Identifiers
CAS Registry Number
350-28-7
SMILES
Cc1ccc(C(=O)O)cc1F
InChI Key
XUQCONCMPCVUDM-UHFFFAOYSA-N
InChI
InChI=1S/C8H7FO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)
Names and Synonyms
- 3-Fluoro-4-Methylbenzoic Acid Synonym
- Benzoic acid, 3-fluoro-4-methyl- Synonym
- p-Toluic acid, 3-fluoro- Synonym
- 3-Fluoro-4-methylbenzoic acid Synonym
- 3-Fluoro-4-toluic acid Synonym
- NSC 56683 Synonym
- 5-Fluoro-4-methylbenzoic acid 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)C1=CC=C(C(F)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7FO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=XUQCONCMPCVUDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Fluoro-4-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 | 1.8323200000000002 | 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
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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.
