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Molecule
Methyl 3-Nitrobenzoate
CAS: 618-95-1 · C8H7NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 618-95-1
- Molecular Formula
- C8H7NO4
- Molecular Mass
- 181.15 g/mol
Identifiers
CAS Registry Number
618-95-1
SMILES
COC(=O)c1cccc([N+](=O)[O-])c1
InChI Key
AXLYJLKKPUICKV-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO4/c1-13-8(10)6-3-2-4-7(5-6)9(11)12/h2-5H,1H3
Names and Synonyms
- Methyl 3-Nitrobenzoate Synonym
- Methyl 3-nitrobenzoate Synonym
- m-Carbomethoxynitrobenzene Synonym
- 3-Methoxycarbonyl-1-nitrobenzene Synonym
- m-Nitrobenzoic acid methyl ester Synonym
- 3-Nitrobenzoic acid methyl ester Synonym
- NSC 1327 Synonym
- Benzoic acid, 3-nitro-, methyl ester Synonym
- Benzoic acid, m-nitro-, methyl ester Synonym
- Methyl m-nitrobenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.15 g/mol | CAS Common Chemistry |
| 181.14699999999996 g/mol | RDKit | |
| 181.147 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 |
| 64.6 Ų | chempirical lib | |
| LogP | 1.3814 | RDKit |
| Molar Refractivity | 44.43590000000002 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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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
