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Molecule
Benzoic Acid, 2-Fluoro-3-Nitro-, Methyl Ester
CAS: 946126-94-9 · C8H6FNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 946126-94-9
- Molecular Formula
- C8H6FNO4
- Molecular Mass
- 199.14 g/mol
Identifiers
CAS Registry Number
946126-94-9
SMILES
COC(=O)c1cccc([N+](=O)[O-])c1F
InChI Key
VEKYKLDXYNUERO-UHFFFAOYSA-N
InChI
InChI=1S/C8H6FNO4/c1-14-8(11)5-3-2-4-6(7(5)9)10(12)13/h2-4H,1H3
Names and Synonyms
- Benzoic Acid, 2-Fluoro-3-Nitro-, Methyl Ester Systematic Name
- Benzoic acid, 2-fluoro-3-nitro-, methyl ester Synonym
- 2-Fluoro-3-nitrobenzoic acid methyl ester Synonym
- Methyl 2-fluoro-3-nitrobenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.14 g/mol | CAS Common Chemistry |
| 199.13699999999994 g/mol | RDKit | |
| 199.137 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=CC(=C1F)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6FNO4/c1-14-8(11)5-3-2-4-6(7(5)9)10(12)13/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VEKYKLDXYNUERO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 2-fluoro-3-nitro-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 1.5204999999999997 | RDKit |
| 1.5205 | RDKit | |
| Molar Refractivity | 44.39390000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 199.028085892 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 199.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6FNO4.
