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Molecule
1-Bromo-4-Nitrobenzene
CAS: 586-78-7 · C6H4BrNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 586-78-7
- Molecular Formula
- C6H4BrNO2
- Molecular Mass
- 202.01 g/mol
Identifiers
CAS Registry Number
586-78-7
SMILES
O=[N+]([O-])c1ccc(Br)cc1
InChI Key
ZDFBKZUDCQQKAC-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BrNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H
Names and Synonyms
- 1-Bromo-4-Nitrobenzene Systematic Name
- Benzene, 1-bromo-4-nitro- Synonym
- 1-Bromo-4-nitrobenzene Synonym
- p-Nitrobromobenzene Synonym
- 4-Bromonitrobenzene Synonym
- 4-Nitrobromobenzene Synonym
- p-Bromonitrobenzene Synonym
- p-Nitrophenyl bromide Synonym
- 4-Nitrophenyl bromide Synonym
- 4-Bromo-1-nitrobenzene Synonym
- NSC 3526 Synonym
- 4-Nitro-1-bromobenzene Synonym
- 1-Nitro-4-bromobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.01 g/mol | CAS Common Chemistry |
| 202.007 g/mol | RDKit | |
| Boiling Point | 256 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=ZDFBKZUDCQQKAC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127 °C | CAS Common Chemistry |
| Name | 1-Bromo-4-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 2.3573000000000004 | RDKit |
| 2.3573 | RDKit | |
| Molar Refractivity | 40.79640000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 200.942540468 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 202.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4BrNO2.
