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5-Fluoro-2-Methylbenzoic Acid
CAS: 33184-16-6 | C8H7FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33184-16-6
Molecular Formula:
C8H7FO2
Molecular Mass:
154.14 g/mol
Names and Synonyms:
5-Fluoro-2-Methylbenzoic Acid
Benzoic acid, 5-fluoro-2-methyl-
o-Toluic acid, 5-fluoro-
5-Fluoro-2-methylbenzoic acid
5-Fluoro-o-toluic acid
3-Fluoro-6-methylbenzoic acid
Identifiers:
SMILES:
Cc1ccc(F)cc1C(=O)O
InChI:
InChI=1S/C8H7FO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.14 g/mol | CAS Common Chemistry |
| 154.14000000000001 g/mol | RDKit | |
| 154.043007684 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(F)=CC=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7FO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=JVBLXLBINTYFPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Fluoro-2-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 |
| Molar Refractivity | 38.09630000000001 | RDKit |
