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4-Nitrophenethyl Bromide
CAS: 5339-26-4 | C8H8BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5339-26-4
Molecular Formula:
C8H8BrNO2
Molecular Mass:
230.06 g/mol
Names and Synonyms:
4-Nitrophenethyl Bromide
Benzene, 1-(2-bromoethyl)-4-nitro-
1-(2-Bromoethyl)-4-nitrobenzene
p-Nitrophenethyl bromide
2-(4-Nitrophenyl)ethyl bromide
β-(p-Nitrophenyl)ethyl bromide
4-(2-Bromoethyl)nitrobenzene
4-Nitrophenethyl bromide
2-(p-Nitrophenyl)ethyl bromide
1-Bromo-2-(4-nitrophenyl)ethane
2-(4-Nitrophenyl)-1-bromoethane
NSC 100730
NSC 3493
4-(2-Bromoethyl)-1-nitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(CCBr)cc1
InChI:
InChI=1S/C8H8BrNO2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5-6H2
Key Properties
Boiling Point
112-120 °C @ Press: 0.2 Torr
CAS Common Chemistry
Melting Point
68 °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 | 230.06 g/mol | CAS Common Chemistry |
| 230.06099999999998 g/mol | RDKit | |
| 228.973840596 g/mol | RDKit | |
| Boiling Point | 112-120 °C @ Press: 0.2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)CCBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H8BrNO2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NTURQZFFJDCTMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68 °C | CAS Common Chemistry |
| Name | 4-Nitrophenethyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 2.5322000000000005 | RDKit |
| Molar Refractivity | 50.59440000000002 | RDKit |
