Back to Search
Molecule
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
Identifiers
CAS Registry Number
50739-76-9
SMILES
Nc1c(Br)cc(Br)cc1CO
InChI Key
GHUMSGGCKVMYGH-UHFFFAOYSA-N
InChI
InChI=1S/C7H7Br2NO/c8-5-1-4(3-11)7(10)6(9)2-5/h1-2,11H,3,10H2
Names and Synonyms
- 2-Amino-3,5-Dibromobenzenemethanol Synonym
- Benzenemethanol, 2-amino-3,5-dibromo- Synonym
- 2-Amino-3,5-dibromobenzenemethanol Synonym
- 2-Amino-3,5-dibromobenzyl alcohol Synonym
- (2-Amino-3,5-dibromophenyl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.95 g/mol | CAS Common Chemistry |
| 280.94700000000006 g/mol | RDKit | |
| 280.947 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 |
| 2.2861 | RDKit | |
| Molar Refractivity | 52.177200000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 278.88943804400003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 280.95 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7Br2NO.
