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Molecule
4-Nitrobenzenebutanoic Acid
CAS: 5600-62-4 · C10H11NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5600-62-4
- Molecular Formula
- C10H11NO4
- Molecular Mass
- 209.20 g/mol
Identifiers
CAS Registry Number
5600-62-4
SMILES
O=C(O)CCCc1ccc([N+](=O)[O-])cc1
InChI Key
WQMLUHZFRFCQDB-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO4/c12-10(13)3-1-2-8-4-6-9(7-5-8)11(14)15/h4-7H,1-3H2,(H,12,13)
Names and Synonyms
- 4-Nitrobenzenebutanoic Acid Synonym
- Benzenebutanoic acid, 4-nitro- Synonym
- Butyric acid, 4-(p-nitrophenyl)- Synonym
- 4-Nitrobenzenebutanoic acid Synonym
- 4-(p-Nitrophenyl)butyric acid Synonym
- p-Nitrobenzenebutyric acid Synonym
- 4-(4-Nitrophenyl)butanoic acid Synonym
- 4-(4-Nitrophenyl)butyric acid Synonym
- 4-(p-Nitrophenyl)butanoic acid Synonym
- NSC 78455 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.20 g/mol | CAS Common Chemistry |
| 209.201 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCC1=CC=C(C=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO4/c12-10(13)3-1-2-8-4-6-9(7-5-8)11(14)15/h4-7H,1-3H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=WQMLUHZFRFCQDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92 °C | CAS Common Chemistry |
| Name | 4-Nitrobenzenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.44 Ų | RDKit |
| 75.6 Ų | chempirical lib | |
| LogP | 2.0021 | RDKit |
| Molar Refractivity | 53.67020000000003 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
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
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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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