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Molecule
1-(4-Bromo-3-Nitrophenyl)Ethanone
CAS: 18640-58-9 · C8H6BrNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18640-58-9
- Molecular Formula
- C8H6BrNO3
- Molecular Mass
- 244.04 g/mol
Identifiers
CAS Registry Number
18640-58-9
SMILES
CC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChI Key
YFVOFFKNHQTQQE-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrNO3/c1-5(11)6-2-3-7(9)8(4-6)10(12)13/h2-4H,1H3
Names and Synonyms
- 1-(4-Bromo-3-Nitrophenyl)Ethanone Systematic Name
- Ethanone, 1-(4-bromo-3-nitrophenyl)- Synonym
- Acetophenone, 4′-bromo-3′-nitro- Synonym
- 1-(4-Bromo-3-nitrophenyl)ethanone Synonym
- 3′-Nitro-4′-bromoacetophenone Synonym
- 4′-Bromo-3′-nitroacetophenone Synonym
- NSC 111656 Synonym
- 1-(4-Bromo-3-nitrophenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.04 g/mol | CAS Common Chemistry |
| 244.04399999999995 g/mol | RDKit | |
| 244.044 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(Br)C(=C1)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrNO3/c1-5(11)6-2-3-7(9)8(4-6)10(12)13/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YFVOFFKNHQTQQE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116.5 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 1-(4-Bromo-3-nitrophenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.209999999999994 Ų | RDKit |
| 60.21 Ų | RDKit | |
| 55.37 Ų | chempirical lib | |
| LogP | 2.5599000000000007 | RDKit |
| 2.5599 | RDKit | |
| Molar Refractivity | 50.800900000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 242.953105152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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 = 244.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6BrNO3.
