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Molecule
1-Amino-5-Chloroanthraquinone
CAS: 117-11-3 · C14H8ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 117-11-3
- Molecular Formula
- C14H8ClNO2
- Molecular Mass
- 257.68 g/mol
Identifiers
CAS Registry Number
117-11-3
SMILES
Nc1cccc2c1C(=O)c1cccc(Cl)c1C2=O
InChI Key
QIHMGEKACAOTPE-UHFFFAOYSA-N
InChI
InChI=1S/C14H8ClNO2/c15-9-5-1-3-7-11(9)13(17)8-4-2-6-10(16)12(8)14(7)18/h1-6H,16H2
Names and Synonyms
- 1-Amino-5-Chloroanthraquinone Systematic Name
- 9,10-Anthracenedione, 1-amino-5-chloro- Synonym
- Anthraquinone, 1-amino-5-chloro- Synonym
- 1-Amino-5-chloro-9,10-anthracenedione Synonym
- 5-Chloro-1-aminoanthraquinone Synonym
- 1-Amino-5-chloroanthraquinone Synonym
- 1-Chloro-5-aminoanthraquinone Synonym
- 5-Amino-1-chloroanthraquinone Synonym
- NSC 4996 Synonym
- 1-Amino-5-chloro-9,10-dihydroanthracene-9,10-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.68 g/mol | CAS Common Chemistry |
| 257.676 g/mol | RDKit | |
| 257.673 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=2C=CC=C(N)C2C(=O)C=3C=CC=C(Cl)C13 | CAS Common Chemistry |
| InChI | InChI=1S/C14H8ClNO2/c15-9-5-1-3-7-11(9)13(17)8-4-2-6-10(16)12(8)14(7)18/h1-6H,16H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QIHMGEKACAOTPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210 °C | CAS Common Chemistry |
| Name | 1-Amino-5-chloroanthraquinone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 60.160000000000004 Ų | RDKit |
| 60.16 Ų | RDKit | |
| LogP | 2.6976000000000013 | RDKit |
| 2.6976 | RDKit | |
| Molar Refractivity | 69.1714 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 257.024356176 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 257.68 g/mol. Edit any field — others recompute live.
