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Molecule
1-Amino-4-Bromo-9,10-Dihydro-9,10-Dioxo-2-Anthracenesulfonic Acid
CAS: 116-81-4 · C14H8BrNO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 116-81-4
- Molecular Formula
- C14H8BrNO5S
- Molecular Mass
- 382.19 g/mol
Identifiers
CAS Registry Number
116-81-4
SMILES
Nc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1ccccc1C2=O
InChI Key
QZZSAWGVHXXMID-UHFFFAOYSA-N
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)
Names and Synonyms
- 1-Amino-4-Bromo-9,10-Dihydro-9,10-Dioxo-2-Anthracenesulfonic Acid Systematic Name
- 2-Anthracenesulfonic acid, 1-amino-4-bromo-9,10-dihydro-9,10-dioxo- Synonym
- 2-Anthraquinonesulfonic acid, 1-amino-4-bromo- Synonym
- 1-Amino-4-bromo-9,10-dihydro-9,10-dioxo-2-anthracenesulfonic acid Synonym
- Alizarine Cyanol Grey G Synonym
- Bromamine acid Synonym
- Bromaminic acid Synonym
- 1-Amino-2-sulfonato-4-bromo-9,10-anthraquinone Synonym
- 1-Amino-4-bromoanthraquinone-2-sulfonic acid Synonym
- NSC 7574 Synonym
- 4-Bromo-1-aminoanthraquinone-2-sulfonic acid Synonym
- 1-Amino-4-bromo-9,10-dioxo-9,10-dihydro-anthracene-2-sulfonic acid Synonym
- 1-Amino-4-bromo-9,10-dioxo-9,10-dihydroanthracene-2-sulfonicacid Synonym
- 1-Amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 382.19 g/mol | CAS Common Chemistry |
| 382.19100000000014 g/mol | RDKit | |
| 382.191 g/mol | RDKit | |
| 382.184 g/mol | chempirical lib | |
| 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 |
| 2.0534 | RDKit | |
| Molar Refractivity | 81.67600000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 380.93065545599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 382.19 g/mol. Edit any field — others recompute live.
