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Molecule
1-Bromo-4-Chloro-2-Nitrobenzene
CAS: 41513-04-6 · C6H3BrClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 41513-04-6
- Molecular Formula
- C6H3BrClNO2
- Molecular Mass
- 236.45 g/mol
Identifiers
CAS Registry Number
41513-04-6
SMILES
O=[N+]([O-])c1cc(Cl)ccc1Br
InChI Key
UKTIMFAJRPSNGR-UHFFFAOYSA-N
InChI
InChI=1S/C6H3BrClNO2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H
Names and Synonyms
- 1-Bromo-4-Chloro-2-Nitrobenzene Systematic Name
- Benzene, 1-bromo-4-chloro-2-nitro- Synonym
- 1-Bromo-4-chloro-2-nitrobenzene Synonym
- 4-Chloro-2-bromonitrobenzene Synonym
- 2-Bromo-5-chloronitrobenzene Synonym
- 4-Bromo-3-nitrochlorobenzene Synonym
- 1-Bromo-2-nitro-4-chlorobenzene 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 | 2.05 g/cm³ | CAS Common Chemistry |
| 2.048 g/cm3 @ 16 °C | CAS Common Chemistry | |
| Canonical SMILES | O=N(=O)C1=CC(Cl)=CC=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrClNO2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=UKTIMFAJRPSNGR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64.8 °C | CAS Common Chemistry |
| Name | 1-Bromo-4-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 | 3.0107 | 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
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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 = 2.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3BrClNO2.
