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Molecule
Benzoic Acid, 5-Fluoro-2-Methyl-3-Nitro-, Methyl Ester
CAS: 697739-03-0 · C9H8FNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 697739-03-0
- Molecular Formula
- C9H8FNO4
- Molecular Mass
- 213.16 g/mol
Identifiers
CAS Registry Number
697739-03-0
SMILES
COC(=O)c1cc(F)cc([N+](=O)[O-])c1C
InChI Key
QOEAMLSLLJPIRF-UHFFFAOYSA-N
InChI
InChI=1S/C9H8FNO4/c1-5-7(9(12)15-2)3-6(10)4-8(5)11(13)14/h3-4H,1-2H3
Names and Synonyms
- Benzoic Acid, 5-Fluoro-2-Methyl-3-Nitro-, Methyl Ester Systematic Name
- Benzoic acid, 5-fluoro-2-methyl-3-nitro-, methyl ester Synonym
- Methyl 5-fluoro-2-methyl-3-nitrobenzoate Synonym
- 5-Fluoro-2-methyl-3-nitrobenzoic acid methyl ester Synonym
- Methyl 2-methyl-5-fluoro-3-nitrobenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.16 g/mol | CAS Common Chemistry |
| 213.164 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC(F)=CC(=C1C)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H8FNO4/c1-5-7(9(12)15-2)3-6(10)4-8(5)11(13)14/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QOEAMLSLLJPIRF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 5-fluoro-2-methyl-3-nitro-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 1.82892 | RDKit |
| 1.8289 | RDKit | |
| Molar Refractivity | 49.13090000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 213.043735956 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 |
|---|
200 ppm
180
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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 = 213.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8FNO4.
