Back to Search
Molecule
1-Amino-2-Bromo-4-Hydroxy-9,10-Anthracenedione
CAS: 116-82-5 · C14H8BrNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 116-82-5
- Molecular Formula
- C14H8BrNO3
- Molecular Mass
- 318.13 g/mol
Identifiers
CAS Registry Number
116-82-5
SMILES
Nc1c(Br)cc(O)c2c1C(=O)c1ccccc1C2=O
InChI Key
MSSQDESMUMSQEN-UHFFFAOYSA-N
InChI
InChI=1S/C14H8BrNO3/c15-8-5-9(17)10-11(12(8)16)14(19)7-4-2-1-3-6(7)13(10)18/h1-5,17H,16H2
Names and Synonyms
- 1-Amino-2-Bromo-4-Hydroxy-9,10-Anthracenedione Systematic Name
- 9,10-Anthracenedione, 1-amino-2-bromo-4-hydroxy- Synonym
- Anthraquinone, 1-amino-2-bromo-4-hydroxy- Synonym
- 1-Amino-2-bromo-4-hydroxy-9,10-anthracenedione Synonym
- 1-Amino-2-bromo-4-hydroxyanthraquinone Synonym
- 1-Amino-4-hydroxy-2-bromoanthraquinone Synonym
- 1-Amino-2-bromo-4-hydroxy-9,10-anthraquinone Synonym
- C.I. Disperse Violet 17 Synonym
- Sumikaron Red 3B Synonym
- Latyl Red B Synonym
- Resiren Red T 3B Synonym
- Sandoplast Red 2B Synonym
- Intratherm Red P 1339 Synonym
- Disperse Violet 17 Synonym
- NSC 176660 Synonym
- Red P 1339 Synonym
- DV 17 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.13 g/mol | CAS Common Chemistry |
| 318.1260000000001 g/mol | RDKit | |
| 318.126 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C=3C(N)=C(Br)C=C(O)C13 | CAS Common Chemistry |
| InChI | InChI=1S/C14H8BrNO3/c15-8-5-9(17)10-11(12(8)16)14(19)7-4-2-1-3-6(7)13(10)18/h1-5,17H,16H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MSSQDESMUMSQEN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 232 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 1-Amino-2-bromo-4-hydroxy-9,10-anthracenedione | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 80.39 Ų | RDKit |
| LogP | 2.5122999999999998 | RDKit |
| 2.5123 | RDKit | |
| Molar Refractivity | 73.52620000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 316.968755216 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 = 318.13 g/mol. Edit any field — others recompute live.
