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Benzoic Acid, 5-Fluoro-2-Methyl-3-Nitro-, Methyl Ester
CAS: 697739-03-0 | C9H8FNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
697739-03-0
Molecular Formula:
C9H8FNO4
Molecular Mass:
213.16 g/mol
Names and Synonyms:
Benzoic Acid, 5-Fluoro-2-Methyl-3-Nitro-, Methyl Ester
Benzoic acid, 5-fluoro-2-methyl-3-nitro-, methyl ester
Methyl 5-fluoro-2-methyl-3-nitrobenzoate
5-Fluoro-2-methyl-3-nitrobenzoic acid methyl ester
Methyl 2-methyl-5-fluoro-3-nitrobenzoate
Identifiers:
SMILES:
COC(=O)c1cc(F)cc([N+](=O)[O-])c1C
InChI:
InChI=1S/C9H8FNO4/c1-5-7(9(12)15-2)3-6(10)4-8(5)11(13)14/h3-4H,1-2H3
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 | 213.16 g/mol | CAS Common Chemistry |
| 213.164 g/mol | RDKit | |
| 213.043735956 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 |
| LogP | 1.82892 | RDKit |
| Molar Refractivity | 49.13090000000002 | RDKit |
