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Molecule
4-Methyl-3-(Trifluoromethyl)Benzoic Acid
CAS: 261952-01-6 · C9H7F3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 261952-01-6
- Molecular Formula
- C9H7F3O2
- Molecular Mass
- 204.15 g/mol
Identifiers
CAS Registry Number
261952-01-6
SMILES
Cc1ccc(C(=O)O)cc1C(F)(F)F
InChI Key
CAPKAYDTKWGFQB-UHFFFAOYSA-N
InChI
InChI=1S/C9H7F3O2/c1-5-2-3-6(8(13)14)4-7(5)9(10,11)12/h2-4H,1H3,(H,13,14)
Names and Synonyms
- 4-Methyl-3-(Trifluoromethyl)Benzoic Acid Synonym
- Benzoic acid, 4-methyl-3-(trifluoromethyl)- Synonym
- 4-Methyl-3-(trifluoromethyl)benzoic acid Synonym
- 3-(Trifluoromethyl)-4-methylbenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.15 g/mol | CAS Common Chemistry |
| 204.14699999999996 g/mol | RDKit | |
| 204.147 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C(=C1)C(F)(F)F)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H7F3O2/c1-5-2-3-6(8(13)14)4-7(5)9(10,11)12/h2-4H,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=CAPKAYDTKWGFQB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methyl-3-(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 |
| 2.712 | RDKit | |
| Molar Refractivity | 43.1403 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 204.039814124 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
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 = 204.15 g/mol. Edit any field — others recompute live.
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