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3-Nitro-5-(Trifluoromethyl)Benzoic Acid
CAS: 328-80-3 | C8H4F3NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
328-80-3
Molecular Formula:
C8H4F3NO4
Molecular Mass:
235.12 g/mol
Names and Synonyms:
3-Nitro-5-(Trifluoromethyl)Benzoic Acid
Benzoic acid, 3-nitro-5-(trifluoromethyl)-
m-Toluic acid, α,α,α-trifluoro-5-nitro-
3-Nitro-5-(trifluoromethyl)benzoic acid
5-Trifluoromethyl-3-nitrobenzoic acid
Identifiers:
SMILES:
O=C(O)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChI:
InChI=1S/C8H4F3NO4/c9-8(10,11)5-1-4(7(13)14)2-6(3-5)12(15)16/h1-3H,(H,13,14)
Key Properties
Melting Point
127-129 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.12 g/mol | CAS Common Chemistry |
| 235.11699999999996 g/mol | RDKit | |
| 235.009242268 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(C=C(C1)C(F)(F)F)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H4F3NO4/c9-8(10,11)5-1-4(7(13)14)2-6(3-5)12(15)16/h1-3H,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=ODCLHXGXGFBBTA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127-129 °C | CAS Common Chemistry |
| Name | 3-Nitro-5-(trifluoromethyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.44 Ų | RDKit |
| LogP | 2.3118 | RDKit |
| Molar Refractivity | 45.0577 | RDKit |
