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Molecule
4-Amino-3-(Trifluoromethoxy)Benzoic Acid
CAS: 175278-22-5 · C8H6F3NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175278-22-5
- Molecular Formula
- C8H6F3NO3
- Molecular Mass
- 221.13 g/mol
Identifiers
CAS Registry Number
175278-22-5
SMILES
Nc1ccc(C(=O)O)cc1OC(F)(F)F
InChI Key
IXJFWBNYFTWBOR-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F3NO3/c9-8(10,11)15-6-3-4(7(13)14)1-2-5(6)12/h1-3H,12H2,(H,13,14)
Names and Synonyms
- 4-Amino-3-(Trifluoromethoxy)Benzoic Acid Synonym
- Benzoic acid, 4-amino-3-(trifluoromethoxy)- Synonym
- 4-Amino-3-(trifluoromethoxy)benzoic acid Synonym
- 4-Amino-3-trifluoromethoxybenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.13 g/mol | CAS Common Chemistry |
| 221.13399999999996 g/mol | RDKit | |
| 221.134 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(N)C(OC(F)(F)F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F3NO3/c9-8(10,11)15-6-3-4(7(13)14)1-2-5(6)12/h1-3H,12H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=IXJFWBNYFTWBOR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-3-(trifluoromethoxy)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.55000000000001 Ų | RDKit |
| 72.55 Ų | RDKit | |
| LogP | 1.8656000000000001 | RDKit |
| 1.8656 | RDKit | |
| Molar Refractivity | 44.49669999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 221.029977712 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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 = 221.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6F3NO3.
