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Molecule
Α-Ethyl-4-Nitrobenzeneacetic Acid
CAS: 7463-53-8 · C10H11NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7463-53-8
- Molecular Formula
- C10H11NO4
- Molecular Mass
- 209.20 g/mol
Identifiers
CAS Registry Number
7463-53-8
SMILES
CCC(C(=O)O)c1ccc([N+](=O)[O-])cc1
InChI Key
XBGNOMBPRQVJSR-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO4/c1-2-9(10(12)13)7-3-5-8(6-4-7)11(14)15/h3-6,9H,2H2,1H3,(H,12,13)
Names and Synonyms
- Α-Ethyl-4-Nitrobenzeneacetic Acid Common Name
- Benzeneacetic acid, α-ethyl-4-nitro- Synonym
- Butyric acid, 2-(p-nitrophenyl)- Synonym
- α-Ethyl-4-nitrobenzeneacetic acid Synonym
- 2-(p-Nitrophenyl)butyric acid Synonym
- 2-(4-Nitrophenyl)butyric acid Synonym
- 2-(4-Nitrophenyl)butanoic acid Synonym
- DL-α-(p-Nitrophenyl)butyric acid Synonym
- NSC 404387 Synonym
- NSC 68215 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.20 g/mol | CAS Common Chemistry |
| 209.20099999999996 g/mol | RDKit | |
| 209.201 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C1=CC=C(C=C1)N(=O)=O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO4/c1-2-9(10(12)13)7-3-5-8(6-4-7)11(14)15/h3-6,9H,2H2,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=XBGNOMBPRQVJSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122-123 °C | CAS Common Chemistry |
| Name | α-Ethyl-4-nitrobenzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.44 Ų | RDKit |
| 75.6 Ų | chempirical lib | |
| LogP | 2.173 | RDKit |
| Molar Refractivity | 53.764200000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 209.068807832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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
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MW = 209.20 g/mol. Edit any field — others recompute live.
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