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Molecule
Benzoic Acid, 3-(Trifluoromethyl)-, Methyl Ester
CAS: 2557-13-3 · C9H7F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2557-13-3
- Molecular Formula
- C9H7F3O2
- Molecular Mass
- 204.15 g/mol
Identifiers
CAS Registry Number
2557-13-3
SMILES
COC(=O)c1cccc(C(F)(F)F)c1
InChI Key
QQHNNQCWKYFNAC-UHFFFAOYSA-N
InChI
InChI=1S/C9H7F3O2/c1-14-8(13)6-3-2-4-7(5-6)9(10,11)12/h2-5H,1H3
Names and Synonyms
- Benzoic Acid, 3-(Trifluoromethyl)-, Methyl Ester Synonym
- Benzoic acid, 3-(trifluoromethyl)-, methyl ester Synonym
- m-Toluic acid, α,α,α-trifluoro-, methyl ester Synonym
- Methyl 3-trifluoromethylbenzoate Synonym
- Methyl m-trifluoromethylbenzoate Synonym
- 3-Trifluoromethylbenzoic acid methyl ester 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 | |
| Boiling Point | 93.5-94.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=CC=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H7F3O2/c1-14-8(13)6-3-2-4-7(5-6)9(10,11)12/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QQHNNQCWKYFNAC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 3-(trifluoromethyl)-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.492000000000001 | RDKit |
| 2.492 | RDKit | |
| 2.43 | chempirical lib | |
| Molar Refractivity | 42.78350000000002 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.
Related
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