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Molecule
4-Nitrophenacyl Bromide
CAS: 99-81-0 · C8H6BrNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99-81-0
- Molecular Formula
- C8H6BrNO3
- Molecular Mass
- 244.04 g/mol
Identifiers
CAS Registry Number
99-81-0
SMILES
O=C(CBr)c1ccc([N+](=O)[O-])cc1
InChI Key
MBUPVGIGAMCMBT-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrNO3/c9-5-8(11)6-1-3-7(4-2-6)10(12)13/h1-4H,5H2
Names and Synonyms
- 4-Nitrophenacyl Bromide Systematic Name
- Ethanone, 2-bromo-1-(4-nitrophenyl)- Synonym
- Acetophenone, 2-bromo-4′-nitro- Synonym
- 2-Bromo-1-(4-nitrophenyl)ethanone Synonym
- α-Bromo-4-nitroacetophenone Synonym
- 4′-Nitro-2-bromoacetophenone Synonym
- 4-Nitrophenacyl bromide Synonym
- p-Nitrophenacyl bromide Synonym
- p-Nitro-α-bromoacetophenone Synonym
- α-Bromo-p-nitroacetophenone Synonym
- 2-Bromo-p-nitroacetophenone Synonym
- 2-Bromo-4′-nitroacetophenone Synonym
- ω-Bromo-p-nitroacetophenone Synonym
- Bromomethyl p-nitrophenyl ketone Synonym
- ω-Bromo-4-nitroacetophenone Synonym
- Bromomethyl 4-nitrophenyl ketone Synonym
- 4-Nitro-α-bromoacetophenone Synonym
- 2-Bromo-1-(4-nitrophenyl)ethan-1-one Synonym
- NSC 9805 Synonym
- α-Bromo-4′-nitroacetophenone 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=C(C=C1)N(=O)=O)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrNO3/c9-5-8(11)6-1-3-7(4-2-6)10(12)13/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MBUPVGIGAMCMBT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95-97 °C | CAS Common Chemistry |
| Name | 4-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 | 2.1724000000000006 | 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
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.
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MW = 244.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6BrNO3.
