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Molecule
2-(Bromomethyl)-1-Fluoro-3-Nitrobenzene
CAS: 1958-93-6 · C7H5BrFNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1958-93-6
- Molecular Formula
- C7H5BrFNO2
- Molecular Mass
- 234.02 g/mol
Identifiers
CAS Registry Number
1958-93-6
SMILES
O=[N+]([O-])c1cccc(F)c1CBr
InChI Key
KKSODTKRSQTJFZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrFNO2/c8-4-5-6(9)2-1-3-7(5)10(11)12/h1-3H,4H2
Names and Synonyms
- 2-(Bromomethyl)-1-Fluoro-3-Nitrobenzene Systematic Name
- Benzene, 2-(bromomethyl)-1-fluoro-3-nitro- Synonym
- Toluene, α-bromo-2-fluoro-6-nitro- Synonym
- 2-(Bromomethyl)-1-fluoro-3-nitrobenzene Synonym
- 2-Fluoro-6-nitrobenzyl bromide Synonym
- 2-Bromomethyl-1-fluoro-3-nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.02 g/mol | CAS Common Chemistry |
| 234.02399999999994 g/mol | RDKit | |
| 234.024 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=C(F)C1CBr | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrFNO2/c8-4-5-6(9)2-1-3-7(5)10(11)12/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KKSODTKRSQTJFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Bromomethyl)-1-fluoro-3-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 2.628800000000001 | RDKit |
| 2.6288 | RDKit | |
| Molar Refractivity | 45.685400000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 232.94876872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 234.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5BrFNO2.
