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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
Names and Synonyms:
3-Nitrophenacyl Bromide
Ethanone, 2-bromo-1-(3-nitrophenyl)-
Acetophenone, 2-bromo-3′-nitro-
2-Bromo-1-(3-nitrophenyl)ethanone
α-Bromo-3′-nitroacetophenone
α-Bromo-m-nitroacetophenone
ω-Bromo-m-nitroacetophenone
3-Nitrophenacyl bromide
m-Nitrophenacyl bromide
2-Bromo-m-nitroacetophenone
Bromomethyl m-nitrophenyl ketone
2-Bromo-3′-nitroacetophenone
α-Bromo-3-nitroacetophenone
NSC 69855
1-(3-Nitrophenyl)-2-bromoethanone
Bromomethyl 3-nitrophenyl ketone
1-Nitro-3-(bromoacetyl)benzene
2-Bromo-1-(3-nitrophenyl)ethan-1-one
Identifiers:
SMILES:
O=C(CBr)c1cccc([N+](=O)[O-])c1
InChI:
InChI=1S/C8H6BrNO3/c9-5-8(11)6-2-1-3-7(4-6)10(12)13/h1-4H,5H2
Key Properties
Melting Point
96 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.04 g/mol | CAS Common Chemistry |
| 244.044 g/mol | RDKit | |
| 242.953105152 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 |
| LogP | 2.1723999999999997 | RDKit |
| Molar Refractivity | 51.220900000000015 | RDKit |
