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Molecule
4-Bromo-2-Nitrophenol
CAS: 7693-52-9 · C6H4BrNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7693-52-9
- Molecular Formula
- C6H4BrNO3
- Molecular Mass
- 218.01 g/mol
Identifiers
CAS Registry Number
7693-52-9
SMILES
O=[N+]([O-])c1cc(Br)ccc1O
InChI Key
CUTFAPGINUFNQM-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BrNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H
Names and Synonyms
- 4-Bromo-2-Nitrophenol Synonym
- Phenol, 4-bromo-2-nitro- Synonym
- 4-Bromo-2-nitrophenol Synonym
- NSC 402972 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.01 g/mol | CAS Common Chemistry |
| 218.006 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(Br)=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H | CAS Common Chemistry |
| InChI Key | InChIKey=CUTFAPGINUFNQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92 °C | CAS Common Chemistry |
| Name | 4-Bromo-2-nitrophenol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
| 63.37 Ų | RDKit | |
| 58.53 Ų | chempirical lib | |
| LogP | 2.0629000000000004 | RDKit |
| 2.0629 | RDKit | |
| Molar Refractivity | 42.46120000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 216.937455088 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
120
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 = 218.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4BrNO3.
