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Molecule
2-Bromo-5-Fluoro-4-Nitrobenzenamine
CAS: 952664-69-6 · C6H4BrFN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 952664-69-6
- Molecular Formula
- C6H4BrFN2O2
- Molecular Mass
- 235.01 g/mol
Identifiers
CAS Registry Number
952664-69-6
SMILES
Nc1cc(F)c([N+](=O)[O-])cc1Br
InChI Key
PKDUOURYTVRBLI-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BrFN2O2/c7-3-1-6(10(11)12)4(8)2-5(3)9/h1-2H,9H2
Names and Synonyms
- 2-Bromo-5-Fluoro-4-Nitrobenzenamine Systematic Name
- Benzenamine, 2-bromo-5-fluoro-4-nitro- Synonym
- 2-Bromo-5-fluoro-4-nitrobenzenamine Synonym
- 2-Bromo-5-fluoro-4-nitroaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.01 g/mol | CAS Common Chemistry |
| 235.012 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=C(Br)C(N)=CC1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrFN2O2/c7-3-1-6(10(11)12)4(8)2-5(3)9/h1-2H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PKDUOURYTVRBLI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-5-fluoro-4-nitrobenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.0786 | RDKit |
| Molar Refractivity | 45.16680000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 233.944017688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
External Resources
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MW = 235.01 g/mol. Edit any field — others recompute live.
