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Molecule
Benzoic Acid, 4-Formyl-3-Nitro-, Methyl Ester
CAS: 153813-69-5 · C9H7NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 153813-69-5
- Molecular Formula
- C9H7NO5
- Molecular Mass
- 209.16 g/mol
Identifiers
CAS Registry Number
153813-69-5
SMILES
COC(=O)c1ccc(C=O)c([N+](=O)[O-])c1
InChI Key
WGOOPYYIMZJWMA-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO5/c1-15-9(12)6-2-3-7(5-11)8(4-6)10(13)14/h2-5H,1H3
Names and Synonyms
- Benzoic Acid, 4-Formyl-3-Nitro-, Methyl Ester Synonym
- Benzoic acid, 4-formyl-3-nitro-, methyl ester Synonym
- Methyl 4-formyl-3-nitrobenzoate Synonym
- 4-Formyl-3-nitrobenzoic acid methyl ester Synonym
- 4-Methoxycarbonyl-2-nitrobenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.16 g/mol | CAS Common Chemistry |
| 209.15699999999998 g/mol | RDKit | |
| 209.157 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(C=C1N(=O)=O)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO5/c1-15-9(12)6-2-3-7(5-11)8(4-6)10(13)14/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WGOOPYYIMZJWMA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54-55 °C | CAS Common Chemistry |
| Name | Benzoic acid, 4-formyl-3-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 | 86.51 Ų | RDKit |
| 81.67 Ų | chempirical lib | |
| LogP | 1.1939 | RDKit |
| Molar Refractivity | 49.82340000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 209.032422324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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20
0 ppm
| 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 = 209.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7NO5.
