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Molecule
Methyl 2-Amino-4-(Trifluoromethyl)Benzoate
CAS: 61500-87-6 · C9H8F3NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61500-87-6
- Molecular Formula
- C9H8F3NO2
- Molecular Mass
- 219.16 g/mol
Identifiers
CAS Registry Number
61500-87-6
SMILES
COC(=O)c1ccc(C(F)(F)F)cc1N
InChI Key
DZICUHOFOOPVFM-UHFFFAOYSA-N
InChI
InChI=1S/C9H8F3NO2/c1-15-8(14)6-3-2-5(4-7(6)13)9(10,11)12/h2-4H,13H2,1H3
Names and Synonyms
- Methyl 2-Amino-4-(Trifluoromethyl)Benzoate Common Name
- Benzoic acid, 2-amino-4-(trifluoromethyl)-, methyl ester Synonym
- Methyl 2-amino-4-(trifluoromethyl)benzoate Synonym
- 2-Amino-4-trifluoromethylbenzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.16 g/mol | CAS Common Chemistry |
| 219.16199999999995 g/mol | RDKit | |
| 219.162 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 |
| 2.07 | chempirical lib | |
| Molar Refractivity | 47.19590000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 219.050713156 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 219.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8F3NO2.
