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Molecule
3-Amino-5-(Trifluoromethyl)Benzoic Acid
CAS: 328-68-7 · C8H6F3NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 328-68-7
- Molecular Formula
- C8H6F3NO2
- Molecular Mass
- 205.13 g/mol
Identifiers
CAS Registry Number
328-68-7
SMILES
Nc1cc(C(=O)O)cc(C(F)(F)F)c1
InChI Key
WBTHOSZMTIPJLR-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F3NO2/c9-8(10,11)5-1-4(7(13)14)2-6(12)3-5/h1-3H,12H2,(H,13,14)
Names and Synonyms
- 3-Amino-5-(Trifluoromethyl)Benzoic Acid Systematic Name
- Benzoic acid, 3-amino-5-(trifluoromethyl)- Synonym
- m-Toluic acid, 5-amino-α,α,α-trifluoro- Synonym
- 3-Amino-5-(trifluoromethyl)benzoic acid Synonym
- 5-Amino-3-trifluoromethylbenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.13 g/mol | CAS Common Chemistry |
| 205.13499999999996 g/mol | RDKit | |
| 205.135 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(N)=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F3NO2/c9-8(10,11)5-1-4(7(13)14)2-6(12)3-5/h1-3H,12H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=WBTHOSZMTIPJLR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141-142.5 °C | CAS Common Chemistry |
| Name | 3-Amino-5-(trifluoromethyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 1.9858000000000002 | RDKit |
| 1.9858 | RDKit | |
| Molar Refractivity | 42.8157 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 205.035063092 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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 = 205.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6F3NO2.
