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3-Amino-4-Bromophenol
CAS: 100367-37-1 | C6H6BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100367-37-1
Molecular Formula:
C6H6BrNO
Molecular Mass:
188.02 g/mol
Names and Synonyms:
3-Amino-4-Bromophenol
Phenol, 3-amino-4-bromo-
3-Amino-4-bromophenol
Identifiers:
SMILES:
Nc1cc(O)ccc1Br
InChI:
InChI=1S/C6H6BrNO/c7-5-2-1-4(9)3-6(5)8/h1-3,9H,8H2
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 |
| 188.02399999999997 g/mol | RDKit | |
| 186.963275912 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(O)C=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H6BrNO/c7-5-2-1-4(9)3-6(5)8/h1-3,9H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JJNOHJJIVAVDLP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Amino-4-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 |
