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2-Amino-5-Bromophenol
CAS: 38191-34-3 | C6H6BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38191-34-3
Molecular Formula:
C6H6BrNO
Molecular Mass:
188.02 g/mol
Names and Synonyms:
2-Amino-5-Bromophenol
Phenol, 2-amino-5-bromo-
2-Amino-5-bromophenol
4-Bromo-2-hydroxyaniline
5-Bromo-2-aminophenol
Identifiers:
SMILES:
Nc1ccc(Br)cc1O
InChI:
InChI=1S/C6H6BrNO/c7-4-1-2-5(8)6(9)3-4/h1-3,9H,8H2
Key Properties
Melting Point
146-147 °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 | 188.02 g/mol | CAS Common Chemistry |
| 188.02400000000003 g/mol | RDKit | |
| 186.963275912 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(N)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6BrNO/c7-4-1-2-5(8)6(9)3-4/h1-3,9H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DRQWUAAWZFIVTF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146-147 °C | CAS Common Chemistry |
| Name | 2-Amino-5-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 | 40.21920000000001 | RDKit |
