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Molecule
2-Amino-6-Bromo-4-Methoxyphenol
CAS: 206872-01-7 · C7H8BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 206872-01-7
- Molecular Formula
- C7H8BrNO2
- Molecular Mass
- 218.05 g/mol
Identifiers
CAS Registry Number
206872-01-7
SMILES
COc1cc(N)c(O)c(Br)c1
InChI Key
QOWCASMWCNULKH-UHFFFAOYSA-N
InChI
InChI=1S/C7H8BrNO2/c1-11-4-2-5(8)7(10)6(9)3-4/h2-3,10H,9H2,1H3
Names and Synonyms
- 2-Amino-6-Bromo-4-Methoxyphenol Synonym
- Phenol, 2-amino-6-bromo-4-methoxy- Synonym
- 2-Amino-6-bromo-4-methoxyphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.05 g/mol | CAS Common Chemistry |
| Canonical SMILES | BrC=1C=C(OC)C=C(N)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H8BrNO2/c1-11-4-2-5(8)7(10)6(9)3-4/h2-3,10H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QOWCASMWCNULKH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95-97 °C | CAS Common Chemistry |
| Name | 2-Amino-6-bromo-4-methoxyphenol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.480000000000004 Ų | RDKit |
| 55.48 Ų | RDKit | |
| LogP | 1.7454999999999998 | RDKit |
| 1.7455 | RDKit | |
| Molar Refractivity | 46.77120000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 216.973840596 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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.
External Resources
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MW = 218.05 g/mol. Edit any field — others recompute live.
