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Molecule
5-Methyl-2-Nitrobenzoic Acid
CAS: 3113-72-2 · C8H7NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3113-72-2
- Molecular Formula
- C8H7NO4
- Molecular Mass
- 181.15 g/mol
Identifiers
CAS Registry Number
3113-72-2
SMILES
Cc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChI Key
QRRSIFNWHCKMSW-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO4/c1-5-2-3-7(9(12)13)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
Names and Synonyms
- 5-Methyl-2-Nitrobenzoic Acid Synonym
- NSC 38067 Synonym
- Benzoic acid, 5-methyl-2-nitro- Synonym
- 5-Methyl-2-nitrobenzoate Synonym
- m-Toluic acid, 6-nitro- Synonym
- 5-Methyl-2-nitrobenzoic acid Synonym
- 3-Methyl-6-nitrobenzoic acid Synonym
- 2-Nitro-5-methylbenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.15 g/mol | CAS Common Chemistry |
| 181.14700000000002 g/mol | RDKit | |
| 181.147 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(=CC=C1N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO4/c1-5-2-3-7(9(12)13)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=QRRSIFNWHCKMSW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 219 °C | CAS Common Chemistry |
| Name | 5-Methyl-2-nitrobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.60142 | RDKit |
| 1.6014 | RDKit | |
| Molar Refractivity | 44.79270000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 181.037507704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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120
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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 = 181.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO4.
