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Molecule
1-(Bromodifluoromethoxy)-4-Nitrobenzene
CAS: 81932-04-9 · C7H4BrF2NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 81932-04-9
- Molecular Formula
- C7H4BrF2NO3
- Molecular Mass
- 268.01 g/mol
Identifiers
CAS Registry Number
81932-04-9
SMILES
O=[N+]([O-])c1ccc(OC(F)(F)Br)cc1
InChI Key
JPNHCEIQOASHOX-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrF2NO3/c8-7(9,10)14-6-3-1-5(2-4-6)11(12)13/h1-4H
Names and Synonyms
- 1-(Bromodifluoromethoxy)-4-Nitrobenzene Synonym
- Benzene, 1-(bromodifluoromethoxy)-4-nitro- Synonym
- 1-(Bromodifluoromethoxy)-4-nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.01 g/mol | CAS Common Chemistry |
| 268.013 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(OC(F)(F)Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrF2NO3/c8-7(9,10)14-6-3-1-5(2-4-6)11(12)13/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=JPNHCEIQOASHOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48 °C | CAS Common Chemistry |
| Name | 1-(Bromodifluoromethoxy)-4-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.370000000000005 Ų | RDKit |
| 52.37 Ų | RDKit | |
| 47.53 Ų | chempirical lib | |
| LogP | 2.918800000000001 | RDKit |
| 2.9188 | RDKit | |
| Molar Refractivity | 47.59840000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 266.934261528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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 = 268.01 g/mol. Edit any field — others recompute live.
