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2-Nitro-4-(Trifluoromethyl)Benzeneacetic Acid
CAS: 1735-91-7 | C9H6F3NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1735-91-7
Molecular Formula:
C9H6F3NO4
Molecular Mass:
249.14 g/mol
Names and Synonyms:
2-Nitro-4-(Trifluoromethyl)Benzeneacetic Acid
Benzeneacetic acid, 2-nitro-4-(trifluoromethyl)-
Acetic acid, (α,α,α-trifluoro-2-nitro-p-tolyl)-
2-Nitro-4-(trifluoromethyl)benzeneacetic acid
2-Nitro-4-(trifluoromethyl)phenylacetic acid
2-[2-Nitro-4-(trifluoromethyl)phenyl]acetic acid
Identifiers:
SMILES:
O=C(O)Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChI:
InChI=1S/C9H6F3NO4/c10-9(11,12)6-2-1-5(3-8(14)15)7(4-6)13(16)17/h1-2,4H,3H2,(H,14,15)
Key Properties
Melting Point
145-146.5 °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 | 249.14 g/mol | CAS Common Chemistry |
| 249.14399999999995 g/mol | RDKit | |
| 249.024892332 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC=C(C=C1N(=O)=O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H6F3NO4/c10-9(11,12)6-2-1-5(3-8(14)15)7(4-6)13(16)17/h1-2,4H,3H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=DUDZAZPWJFTDPV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145-146.5 °C | CAS Common Chemistry |
| Name | 2-Nitro-4-(trifluoromethyl)benzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.44 Ų | RDKit |
| LogP | 2.2407000000000004 | RDKit |
| Molar Refractivity | 49.43820000000001 | RDKit |
