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4-Nitro-2-(Trifluoromethyl)Benzoic Acid
CAS: 320-37-6 | C8H4F3NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 320-37-6
- Molecular Formula
- C8H4F3NO4
- Molecular Mass
- 235.12 g/mol
Identifiers
CAS Registry Number
320-37-6
SMILES
O=C(O)c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChI Key
BPCKZQCTLCTDST-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F3NO4/c9-8(10,11)6-3-4(12(15)16)1-2-5(6)7(13)14/h1-3H,(H,13,14)
Names and Synonyms
- 4-Nitro-2-(Trifluoromethyl)Benzoic Acid Systematic Name
- Benzoic acid, 4-nitro-2-(trifluoromethyl)- Synonym
- o-Toluic acid, α,α,α-trifluoro-4-nitro- Synonym
- 4-Nitro-2-(trifluoromethyl)benzoic acid Synonym
- 4-Nitro-2-trifluoromethylbenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.12 g/mol | CAS Common Chemistry |
| 235.11699999999996 g/mol | RDKit | |
| 235.117 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1C(F)(F)F)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H4F3NO4/c9-8(10,11)6-3-4(12(15)16)1-2-5(6)7(13)14/h1-3H,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=BPCKZQCTLCTDST-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137-140 °C | CAS Common Chemistry |
| Name | 4-Nitro-2-(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 |
| 75.6 Ų | chempirical lib | |
| LogP | 2.3118000000000007 | RDKit |
| 2.3118 | RDKit | |
| Molar Refractivity | 45.0577 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 235.009242268 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
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 |
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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
Related
Related molecules
Other compounds with formula C8H4F3NO4.
