Back to Search
1-Bromo-4-(Methylamino)-9,10-Anthracenedione
CAS: 128-93-8 | C15H10BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
128-93-8
Molecular Formula:
C15H10BrNO2
Molecular Mass:
316.15 g/mol
Names and Synonyms:
1-Bromo-4-(Methylamino)-9,10-Anthracenedione
9,10-Anthracenedione, 1-bromo-4-(methylamino)-
Anthraquinone, 1-bromo-4-(methylamino)-
1-Bromo-4-(methylamino)-9,10-anthracenedione
1-(Methylamino)-4-bromoanthraquinone
1-Bromo-4-(methylamino)anthraquinone
1-N-Methylamino-4-bromo-9,10-anthraquinone
4-Bromo-1-(methylamino)anthraquinone
NSC 39941
1-Bromo-4-(N-methylamino)anthraquinone
4-Bromo-1-(N-methylamino)anthraquinone
4-Bromo-1-methylamino-9,10-anthraquinone
1-Bromo-4-(methylamino)-9,10-dihydroanthracene-9,10-dione
Identifiers:
SMILES:
CNc1ccc(Br)c2c1C(=O)c1ccccc1C2=O
InChI:
InChI=1S/C15H10BrNO2/c1-17-11-7-6-10(16)12-13(11)15(19)9-5-3-2-4-8(9)14(12)18/h2-7,17H,1H3
Key Properties
Melting Point
178-181 °C
CAS Common Chemistry
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 | 316.15 g/mol | CAS Common Chemistry |
| 316.15400000000005 g/mol | RDKit | |
| 314.98949066 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(Br)C13)NC | CAS Common Chemistry |
| InChI | InChI=1S/C15H10BrNO2/c1-17-11-7-6-10(16)12-13(11)15(19)9-5-3-2-4-8(9)14(12)18/h2-7,17H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IIPRUQZTMZETSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178-181 °C | CAS Common Chemistry |
| Name | 1-Bromo-4-(methylamino)-9,10-anthracenedione | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.17 Ų | RDKit |
| LogP | 3.2662000000000013 | RDKit |
| Molar Refractivity | 76.99570000000003 | RDKit |
