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Molecule
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
Identifiers
CAS Registry Number
1735-91-7
SMILES
O=C(O)Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChI Key
DUDZAZPWJFTDPV-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-Nitro-4-(Trifluoromethyl)Benzeneacetic Acid Synonym
- Benzeneacetic acid, 2-nitro-4-(trifluoromethyl)- Synonym
- Acetic acid, (α,α,α-trifluoro-2-nitro-p-tolyl)- Synonym
- 2-Nitro-4-(trifluoromethyl)benzeneacetic acid Synonym
- 2-Nitro-4-(trifluoromethyl)phenylacetic acid Synonym
- 2-[2-Nitro-4-(trifluoromethyl)phenyl]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.14 g/mol | CAS Common Chemistry |
| 249.14399999999995 g/mol | RDKit | |
| 249.144 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 |
| 75.6 Ų | chempirical lib | |
| LogP | 2.2407000000000004 | RDKit |
| 2.2407 | RDKit | |
| Molar Refractivity | 49.43820000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 249.024892332 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.
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MW = 249.14 g/mol. Edit any field — others recompute live.
