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2-Methyl-5-(Trifluoromethyl)Benzoic Acid
CAS: 13055-63-5 | C9H7F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13055-63-5
Molecular Formula:
C9H7F3O2
Molecular Mass:
204.15 g/mol
Names and Synonyms:
2-Methyl-5-(Trifluoromethyl)Benzoic Acid
Benzoic acid, 2-methyl-5-(trifluoromethyl)-
2-Methyl-5-(trifluoromethyl)benzoic acid
2-Methyl-5-trifluoromethylbenzoic acid
5-Trifluoromethyl-2-methylbenzoic acid
Identifiers:
SMILES:
Cc1ccc(C(F)(F)F)cc1C(=O)O
InChI:
InChI=1S/C9H7F3O2/c1-5-2-3-6(9(10,11)12)4-7(5)8(13)14/h2-4H,1H3,(H,13,14)
Key Properties
Melting Point
123.0-124.5 °C
CAS Common Chemistry
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 | 204.15 g/mol | CAS Common Chemistry |
| 204.14700000000002 g/mol | RDKit | |
| 204.039814124 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(=CC=C1C)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H7F3O2/c1-5-2-3-6(9(10,11)12)4-7(5)8(13)14/h2-4H,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=STJUSBSLJXOSDU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123.0-124.5 °C | CAS Common Chemistry |
| Name | 2-Methyl-5-(trifluoromethyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.7120200000000008 | RDKit |
| Molar Refractivity | 43.14030000000001 | RDKit |
