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Molecule
Benzoic Acid, 2-Amino-6-Fluoro-3-Nitro-, Ethyl Ester
CAS: 150368-37-9 · C9H9FN2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 150368-37-9
- Molecular Formula
- C9H9FN2O4
- Molecular Mass
- 228.18 g/mol
Identifiers
CAS Registry Number
150368-37-9
SMILES
CCOC(=O)c1c(F)ccc([N+](=O)[O-])c1N
InChI Key
PJSMHOIXOKZIMX-UHFFFAOYSA-N
InChI
InChI=1S/C9H9FN2O4/c1-2-16-9(13)7-5(10)3-4-6(8(7)11)12(14)15/h3-4H,2,11H2,1H3
Names and Synonyms
- Benzoic Acid, 2-Amino-6-Fluoro-3-Nitro-, Ethyl Ester Systematic Name
- Benzoic acid, 2-amino-6-fluoro-3-nitro-, ethyl ester Synonym
- Ethyl 2-amino-6-fluoro-3-nitrobenzoate Synonym
- 2-Amino-6-fluoro-3-nitrobenzoic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.18 g/mol | CAS Common Chemistry |
| 228.179 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=1C(F)=CC=C(C1N)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H9FN2O4/c1-2-16-9(13)7-5(10)3-4-6(8(7)11)12(14)15/h3-4H,2,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PJSMHOIXOKZIMX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 2-amino-6-fluoro-3-nitro-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.46 Ų | RDKit |
| 90.62 Ų | chempirical lib | |
| LogP | 1.4928 | RDKit |
| Molar Refractivity | 53.42330000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 228.054634988 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 |
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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 = 228.18 g/mol. Edit any field — others recompute live.
