Back to Search
4-Amino-2-Bromophenol
CAS: 16750-67-7 | C6H6BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16750-67-7
Molecular Formula:
C6H6BrNO
Molecular Mass:
188.02 g/mol
Names and Synonyms:
4-Amino-2-Bromophenol
Phenol, 4-amino-2-bromo-
4-Amino-2-bromophenol
2-Bromo-4-aminophenol
Identifiers:
SMILES:
Nc1ccc(O)c(Br)c1
InChI:
InChI=1S/C6H6BrNO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H,8H2
Key Properties
Melting Point
165 °C @ Solvent: Benzene
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 | 188.02 g/mol | CAS Common Chemistry |
| 188.024 g/mol | RDKit | |
| 186.963275912 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC(N)=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H6BrNO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CBQJZWGBFZAUEV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 4-Amino-2-bromophenol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | 1.7368999999999999 | RDKit |
| Molar Refractivity | 40.2192 | RDKit |
