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Molecule
4-Bromo-1-Chloro-2-Nitrobenzene
CAS: 16588-24-2 · C6H3BrClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16588-24-2
- Molecular Formula
- C6H3BrClNO2
- Molecular Mass
- 236.45 g/mol
Identifiers
CAS Registry Number
16588-24-2
SMILES
O=[N+]([O-])c1cc(Br)ccc1Cl
InChI Key
DJRYWPGOQTUJMQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H3BrClNO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H
Names and Synonyms
- 4-Bromo-1-Chloro-2-Nitrobenzene Systematic Name
- Benzene, 4-bromo-1-chloro-2-nitro- Synonym
- 4-Bromo-1-chloro-2-nitrobenzene Synonym
- 1-Bromo-4-chloro-3-nitrobenzene Synonym
- 1-Chloro-4-bromo-2-nitrobenzene Synonym
- 4-Chloro-3-nitrobromobenzene Synonym
- 3-Bromo-6-chloronitrobenzene Synonym
- 5-Bromo-2-chloronitrobenzene Synonym
- 2-Chloro-5-bromonitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.45 g/mol | CAS Common Chemistry |
| 236.452 g/mol | RDKit | |
| 236.449 g/mol | chempirical lib | |
| Density | 2.04 g/cm³ | CAS Common Chemistry |
| 2.035 g/cm3 @ 16 °C | CAS Common Chemistry | |
| Canonical SMILES | O=N(=O)C1=CC(Br)=CC=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrClNO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=DJRYWPGOQTUJMQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70.8 °C | CAS Common Chemistry |
| Name | 4-Bromo-1-chloro-2-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.010700000000001 | RDKit |
| 3.0107 | RDKit | |
| Molar Refractivity | 45.80640000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 234.903568116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 236.45 g/mol; density = 2.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3BrClNO2.
