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Molecule
Benzoic Acid, 3-Methyl-2-Nitro-, Methyl Ester
CAS: 5471-82-9 · C9H9NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5471-82-9
- Molecular Formula
- C9H9NO4
- Molecular Mass
- 195.17 g/mol
Identifiers
CAS Registry Number
5471-82-9
SMILES
COC(=O)c1cccc(C)c1[N+](=O)[O-]
InChI Key
NJHDBIXFFZVJGZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO4/c1-6-4-3-5-7(9(11)14-2)8(6)10(12)13/h3-5H,1-2H3
Names and Synonyms
- Benzoic Acid, 3-Methyl-2-Nitro-, Methyl Ester Systematic Name
- Benzoic acid, 3-methyl-2-nitro-, methyl ester Synonym
- m-Toluic acid, 2-nitro-, methyl ester Synonym
- Methyl 3-methyl-2-nitrobenzoate Synonym
- NSC 28461 Synonym
- 2-Nitro-3-methylbenzoic acid methyl ester Synonym
- 3-Methyl-2-nitrobenzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.17 g/mol | CAS Common Chemistry |
| 195.17399999999998 g/mol | RDKit | |
| 195.174 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=CC(=C1N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO4/c1-6-4-3-5-7(9(11)14-2)8(6)10(12)13/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NJHDBIXFFZVJGZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74 °C | CAS Common Chemistry |
| Name | Benzoic acid, 3-methyl-2-nitro-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.44 Ų | RDKit |
| 64.6 Ų | chempirical lib | |
| LogP | 1.6898199999999999 | RDKit |
| 1.6898 | RDKit | |
| Molar Refractivity | 49.17290000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 195.053157768 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 195.17 g/mol. Edit any field — others recompute live.
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