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Molecule
1-Bromo-2,4-Difluoro-5-Nitrobenzene
CAS: 345-24-4 · C6H2BrF2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 345-24-4
- Molecular Formula
- C6H2BrF2NO2
- Molecular Mass
- 237.99 g/mol
Identifiers
CAS Registry Number
345-24-4
SMILES
O=[N+]([O-])c1cc(Br)c(F)cc1F
InChI Key
OOUUWURPSUSDTD-UHFFFAOYSA-N
InChI
InChI=1S/C6H2BrF2NO2/c7-3-1-6(10(11)12)5(9)2-4(3)8/h1-2H
Names and Synonyms
- 1-Bromo-2,4-Difluoro-5-Nitrobenzene Synonym
- Benzene, 1-bromo-2,4-difluoro-5-nitro- Synonym
- 1-Bromo-2,4-difluoro-5-nitrobenzene Synonym
- 5-Bromo-2,4-difluoronitrobenzene Synonym
- 2,4-Difluoro-5-nitrobromobenzene Synonym
- NSC 10238 Synonym
- 1-Bromo-2,4-difluoronitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.99 g/mol | CAS Common Chemistry |
| 237.98699999999997 g/mol | RDKit | |
| 237.987 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(Br)=C(F)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H2BrF2NO2/c7-3-1-6(10(11)12)5(9)2-4(3)8/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=OOUUWURPSUSDTD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-2,4-difluoro-5-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.6355000000000004 | RDKit |
| 2.6355 | RDKit | |
| Molar Refractivity | 40.7124 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 236.923696844 g/mol | RDKit |
| Boiling Point | 97 °C @ 5 Torr | CAS Common Chemistry |
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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| 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 = 237.99 g/mol. Edit any field — others recompute live.
