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2-Amino-3,5-Dibromobenzenemethanol
CAS: 50739-76-9 | C7H7Br2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50739-76-9
Molecular Formula:
C7H7Br2NO
Molecular Mass:
280.95 g/mol
Names and Synonyms:
2-Amino-3,5-Dibromobenzenemethanol
Benzenemethanol, 2-amino-3,5-dibromo-
2-Amino-3,5-dibromobenzenemethanol
2-Amino-3,5-dibromobenzyl alcohol
(2-Amino-3,5-dibromophenyl)methanol
Identifiers:
SMILES:
Nc1c(Br)cc(Br)cc1CO
InChI:
InChI=1S/C7H7Br2NO/c8-5-1-4(3-11)7(10)6(9)2-5/h1-2,11H,3,10H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.95 g/mol | CAS Common Chemistry |
| 280.94700000000006 g/mol | RDKit | |
| 278.88943804400003 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=C(Br)C(N)=C(C1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H7Br2NO/c8-5-1-4(3-11)7(10)6(9)2-5/h1-2,11H,3,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GHUMSGGCKVMYGH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-3,5-dibromobenzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | 2.2861000000000007 | RDKit |
| Molar Refractivity | 52.177200000000006 | RDKit |
