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Molecule
1-Bromo-2-Chloro-3-Nitrobenzene
CAS: 3970-37-4 · C6H3BrClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3970-37-4
- Molecular Formula
- C6H3BrClNO2
- Molecular Mass
- 236.45 g/mol
Identifiers
CAS Registry Number
3970-37-4
SMILES
O=[N+]([O-])c1cccc(Br)c1Cl
InChI Key
JNIDAGAFFKAPRV-UHFFFAOYSA-N
InChI
InChI=1S/C6H3BrClNO2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H
Names and Synonyms
- 1-Bromo-2-Chloro-3-Nitrobenzene Synonym
- Benzene, 1-bromo-2-chloro-3-nitro- Synonym
- 1-Bromo-2-chloro-3-nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.45 g/mol | CAS Common Chemistry |
| 236.45199999999997 g/mol | RDKit | |
| 236.452 g/mol | RDKit | |
| 236.449 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=1C=CC=C(Br)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrClNO2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=JNIDAGAFFKAPRV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-2-chloro-3-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...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 236.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3BrClNO2.
