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Methyl 3-Nitrobenzoate
CAS: 618-95-1 | C8H7NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
618-95-1
Molecular Formula:
C8H7NO4
Molecular Mass:
181.15 g/mol
Names and Synonyms:
Methyl 3-Nitrobenzoate
Methyl 3-nitrobenzoate
m-Carbomethoxynitrobenzene
3-Methoxycarbonyl-1-nitrobenzene
m-Nitrobenzoic acid methyl ester
3-Nitrobenzoic acid methyl ester
NSC 1327
Benzoic acid, 3-nitro-, methyl ester
Benzoic acid, m-nitro-, methyl ester
Methyl m-nitrobenzoate
Identifiers:
SMILES:
COC(=O)c1cccc([N+](=O)[O-])c1
InChI:
InChI=1S/C8H7NO4/c1-13-8(10)6-3-2-4-7(5-6)9(11)12/h2-5H,1H3
Key Properties
Boiling Point
279 °C
CAS Common Chemistry
Melting Point
78 °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 | 181.15 g/mol | CAS Common Chemistry |
| 181.14699999999996 g/mol | RDKit | |
| 181.037507704 g/mol | RDKit | |
| Boiling Point | 279 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=CC=CC(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO4/c1-13-8(10)6-3-2-4-7(5-6)9(11)12/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AXLYJLKKPUICKV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78 °C | CAS Common Chemistry |
| Name | Methyl 3-nitrobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.3814 | RDKit |
| Molar Refractivity | 44.43590000000002 | RDKit |
