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Molecule
2-Fluoro-6-Nitrobenzenamine
CAS: 17809-36-8 · C6H5FN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17809-36-8
- Molecular Formula
- C6H5FN2O2
- Molecular Mass
- 156.12 g/mol
Identifiers
CAS Registry Number
17809-36-8
SMILES
Nc1c(F)cccc1[N+](=O)[O-]
InChI Key
BHWHYGWMNMCXBA-UHFFFAOYSA-N
InChI
InChI=1S/C6H5FN2O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,8H2
Names and Synonyms
- 2-Fluoro-6-Nitrobenzenamine Synonym
- Benzenamine, 2-fluoro-6-nitro- Synonym
- Aniline, 2-fluoro-6-nitro- Synonym
- 2-Fluoro-6-nitrobenzenamine Synonym
- 2-Fluoro-6-nitroaniline Synonym
- 6-Fluoro-2-nitroaniline Synonym
- 2-Fluoro-6-nitro-phenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.12 g/mol | CAS Common Chemistry |
| 156.11599999999999 g/mol | RDKit | |
| 156.116 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=C(F)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H5FN2O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BHWHYGWMNMCXBA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130 °C | CAS Common Chemistry |
| Name | 2-Fluoro-6-nitrobenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.16 Ų | RDKit |
| 64.32 Ų | chempirical lib | |
| LogP | 1.3160999999999998 | RDKit |
| 1.3161 | RDKit | |
| Molar Refractivity | 37.466800000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 156.03350562 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| 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 = 156.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5FN2O2.
