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4-Bromo-2-Nitrophenol
CAS: 7693-52-9 | C6H4BrNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7693-52-9
Molecular Formula:
C6H4BrNO3
Molecular Mass:
218.01 g/mol
Names and Synonyms:
4-Bromo-2-Nitrophenol
Phenol, 4-bromo-2-nitro-
4-Bromo-2-nitrophenol
NSC 402972
Identifiers:
SMILES:
O=[N+]([O-])c1cc(Br)ccc1O
InChI:
InChI=1S/C6H4BrNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H
Key Properties
Melting Point
92 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.01 g/mol | CAS Common Chemistry |
| 218.006 g/mol | RDKit | |
| 216.937455088 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 |
| LogP | 2.0629000000000004 | RDKit |
| Molar Refractivity | 42.46120000000001 | RDKit |
