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1-Amino-4-Bromo-9,10-Dihydro-9,10-Dioxo-2-Anthracenesulfonic Acid
CAS: 116-81-4 | C14H8BrNO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
116-81-4
Molecular Formula:
C14H8BrNO5S
Molecular Mass:
382.19 g/mol
Names and Synonyms:
1-Amino-4-Bromo-9,10-Dihydro-9,10-Dioxo-2-Anthracenesulfonic Acid
2-Anthracenesulfonic acid, 1-amino-4-bromo-9,10-dihydro-9,10-dioxo-
2-Anthraquinonesulfonic acid, 1-amino-4-bromo-
1-Amino-4-bromo-9,10-dihydro-9,10-dioxo-2-anthracenesulfonic acid
Alizarine Cyanol Grey G
Bromamine acid
Bromaminic acid
1-Amino-2-sulfonato-4-bromo-9,10-anthraquinone
1-Amino-4-bromoanthraquinone-2-sulfonic acid
NSC 7574
4-Bromo-1-aminoanthraquinone-2-sulfonic acid
1-Amino-4-bromo-9,10-dioxo-9,10-dihydro-anthracene-2-sulfonic acid
1-Amino-4-bromo-9,10-dioxo-9,10-dihydroanthracene-2-sulfonicacid
1-Amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid
Identifiers:
SMILES:
Nc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1ccccc1C2=O
InChI:
InChI=1S/C14H8BrNO5S/c15-8-5-9(22(19,20)21)12(16)11-10(8)13(17)6-3-1-2-4-7(6)14(11)18/h1-5H,16H2,(H,19,20,21)
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 | 382.19 g/mol | CAS Common Chemistry |
| 382.19100000000014 g/mol | RDKit | |
| 380.93065545599995 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(Br)=C13)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H8BrNO5S/c15-8-5-9(22(19,20)21)12(16)11-10(8)13(17)6-3-1-2-4-7(6)14(11)18/h1-5H,16H2,(H,19,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=QZZSAWGVHXXMID-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Amino-4-bromo-9,10-dihydro-9,10-dioxo-2-anthracenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 114.53 Ų | RDKit |
| LogP | 2.0534000000000003 | RDKit |
| Molar Refractivity | 81.67600000000003 | RDKit |
