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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
Names and Synonyms:
1-(4-Bromo-3-Nitrophenyl)Ethanone
Ethanone, 1-(4-bromo-3-nitrophenyl)-
Acetophenone, 4′-bromo-3′-nitro-
1-(4-Bromo-3-nitrophenyl)ethanone
3′-Nitro-4′-bromoacetophenone
4′-Bromo-3′-nitroacetophenone
NSC 111656
1-(4-Bromo-3-nitrophenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChI:
InChI=1S/C8H6BrNO3/c1-5(11)6-2-3-7(9)8(4-6)10(12)13/h2-4H,1H3
Key Properties
Melting Point
116.5 °C @ Solvent: Methanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.04 g/mol | CAS Common Chemistry |
| 244.04399999999995 g/mol | RDKit | |
| 242.953105152 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 |
| LogP | 2.5599000000000007 | RDKit |
| Molar Refractivity | 50.800900000000006 | RDKit |
