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Methyl 2-Amino-4-(Trifluoromethyl)Benzoate
CAS: 61500-87-6 | C9H8F3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
61500-87-6
Molecular Formula:
C9H8F3NO2
Molecular Mass:
219.16 g/mol
Names and Synonyms:
Methyl 2-Amino-4-(Trifluoromethyl)Benzoate
Benzoic acid, 2-amino-4-(trifluoromethyl)-, methyl ester
Methyl 2-amino-4-(trifluoromethyl)benzoate
2-Amino-4-trifluoromethylbenzoic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1ccc(C(F)(F)F)cc1N
InChI:
InChI=1S/C9H8F3NO2/c1-15-8(14)6-3-2-5(4-7(6)13)9(10,11)12/h2-4H,13H2,1H3
Key Properties
Melting Point
65-68 °C @ Solvent: Ethanol, Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 | 219.16 g/mol | CAS Common Chemistry |
| 219.16199999999995 g/mol | RDKit | |
| 219.050713156 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(C=C1N)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H8F3NO2/c1-15-8(14)6-3-2-5(4-7(6)13)9(10,11)12/h2-4H,13H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DZICUHOFOOPVFM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65-68 °C @ Solvent: Ethanol, Water | CAS Common Chemistry |
| Name | Methyl 2-amino-4-(trifluoromethyl)benzoate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 2.0742 | RDKit |
| Molar Refractivity | 47.19590000000001 | RDKit |
