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Molecule
4-Nitrophenethyl Bromide
CAS: 5339-26-4 · C8H8BrNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5339-26-4
- Molecular Formula
- C8H8BrNO2
- Molecular Mass
- 230.06 g/mol
Identifiers
CAS Registry Number
5339-26-4
SMILES
O=[N+]([O-])c1ccc(CCBr)cc1
InChI Key
NTURQZFFJDCTMZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H8BrNO2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5-6H2
Names and Synonyms
- 4-Nitrophenethyl Bromide Synonym
- Benzene, 1-(2-bromoethyl)-4-nitro- Synonym
- 1-(2-Bromoethyl)-4-nitrobenzene Synonym
- p-Nitrophenethyl bromide Synonym
- 2-(4-Nitrophenyl)ethyl bromide Synonym
- β-(p-Nitrophenyl)ethyl bromide Synonym
- 4-(2-Bromoethyl)nitrobenzene Synonym
- 4-Nitrophenethyl bromide Synonym
- 2-(p-Nitrophenyl)ethyl bromide Synonym
- 1-Bromo-2-(4-nitrophenyl)ethane Synonym
- 2-(4-Nitrophenyl)-1-bromoethane Synonym
- NSC 100730 Synonym
- NSC 3493 Synonym
- 4-(2-Bromoethyl)-1-nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.06 g/mol | CAS Common Chemistry |
| 230.06099999999998 g/mol | RDKit | |
| 230.061 g/mol | RDKit | |
| 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 |
| 2.5322 | RDKit | |
| Molar Refractivity | 50.59440000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 228.973840596 g/mol | RDKit |
| Boiling Point | 112-120 °C @ 0.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 230.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8BrNO2.
