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Benzoic Acid, 3-Methyl-4-Nitro-, Methyl Ester
CAS: 24078-21-5 | C9H9NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24078-21-5
Molecular Formula:
C9H9NO4
Molecular Mass:
195.17 g/mol
Names and Synonyms:
Benzoic Acid, 3-Methyl-4-Nitro-, Methyl Ester
Benzoic acid, 3-methyl-4-nitro-, methyl ester
m-Toluic acid, 4-nitro-, methyl ester
Methyl 3-methyl-4-nitrobenzoate
NSC 92763
3-Methyl-4-nitrobenzoic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChI:
InChI=1S/C9H9NO4/c1-6-5-7(9(11)14-2)3-4-8(6)10(12)13/h3-5H,1-2H3
Key Properties
Melting Point
78-79 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.17 g/mol | CAS Common Chemistry |
| 195.17399999999998 g/mol | RDKit | |
| 195.053157768 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(C(=C1)C)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO4/c1-6-5-7(9(11)14-2)3-4-8(6)10(12)13/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IEFONJKJLZFGKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78-79 °C | CAS Common Chemistry |
| Name | Benzoic acid, 3-methyl-4-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 |
| LogP | 1.6898199999999999 | RDKit |
| Molar Refractivity | 49.17290000000002 | RDKit |
