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Molecule
Benzoic Acid, 2-Methoxy-5-Nitro-, Methyl Ester
CAS: 34841-11-7 · C9H9NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 34841-11-7
- Molecular Formula
- C9H9NO5
- Molecular Mass
- 211.17 g/mol
Identifiers
CAS Registry Number
34841-11-7
SMILES
COC(=O)c1cc([N+](=O)[O-])ccc1OC
InChI Key
DOBFJVVTBNTGCW-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO5/c1-14-8-4-3-6(10(12)13)5-7(8)9(11)15-2/h3-5H,1-2H3
Names and Synonyms
- Benzoic Acid, 2-Methoxy-5-Nitro-, Methyl Ester Synonym
- Benzoic acid, 2-methoxy-5-nitro-, methyl ester Synonym
- o-Anisic acid, 5-nitro-, methyl ester Synonym
- Methyl 2-methoxy-5-nitrobenzoate Synonym
- 2-Methoxy-5-nitrobenzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.17 g/mol | CAS Common Chemistry |
| 211.173 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC(=CC=C1OC)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO5/c1-14-8-4-3-6(10(12)13)5-7(8)9(11)15-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DOBFJVVTBNTGCW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95-97 °C | CAS Common Chemistry |
| Name | Benzoic acid, 2-methoxy-5-nitro-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.67 Ų | RDKit |
| 73.83 Ų | chempirical lib | |
| LogP | 1.39 | RDKit |
| Molar Refractivity | 50.987900000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 211.048072388 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
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MW = 211.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO5.
