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Molecule
3-Nitrophenacyl Bromide
CAS: 2227-64-7 · C8H6BrNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2227-64-7
- Molecular Formula
- C8H6BrNO3
- Molecular Mass
- 244.04 g/mol
Identifiers
CAS Registry Number
2227-64-7
SMILES
O=C(CBr)c1cccc([N+](=O)[O-])c1
InChI Key
GZHPNIQBPGUSSX-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrNO3/c9-5-8(11)6-2-1-3-7(4-6)10(12)13/h1-4H,5H2
Names and Synonyms
- 3-Nitrophenacyl Bromide Systematic Name
- Ethanone, 2-bromo-1-(3-nitrophenyl)- Synonym
- Acetophenone, 2-bromo-3′-nitro- Synonym
- 2-Bromo-1-(3-nitrophenyl)ethanone Synonym
- α-Bromo-3′-nitroacetophenone Synonym
- α-Bromo-m-nitroacetophenone Synonym
- ω-Bromo-m-nitroacetophenone Synonym
- 3-Nitrophenacyl bromide Synonym
- m-Nitrophenacyl bromide Synonym
- 2-Bromo-m-nitroacetophenone Synonym
- Bromomethyl m-nitrophenyl ketone Synonym
- 2-Bromo-3′-nitroacetophenone Synonym
- α-Bromo-3-nitroacetophenone Synonym
- NSC 69855 Synonym
- 1-(3-Nitrophenyl)-2-bromoethanone Synonym
- Bromomethyl 3-nitrophenyl ketone Synonym
- 1-Nitro-3-(bromoacetyl)benzene Synonym
- 2-Bromo-1-(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 |
| 244.044 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=CC(=C1)N(=O)=O)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrNO3/c9-5-8(11)6-2-1-3-7(4-6)10(12)13/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GZHPNIQBPGUSSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96 °C | CAS Common Chemistry |
| Name | 3-Nitrophenacyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.209999999999994 Ų | RDKit |
| 60.21 Ų | RDKit | |
| 55.37 Ų | chempirical lib | |
| LogP | 2.1723999999999997 | RDKit |
| 2.1724 | RDKit | |
| Molar Refractivity | 51.220900000000015 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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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 = 244.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6BrNO3.
