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1-Amino-5-Chloroanthraquinone
CAS: 117-11-3 | C14H8ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
117-11-3
Molecular Formula:
C14H8ClNO2
Molecular Mass:
257.68 g/mol
Names and Synonyms:
1-Amino-5-Chloroanthraquinone
9,10-Anthracenedione, 1-amino-5-chloro-
Anthraquinone, 1-amino-5-chloro-
1-Amino-5-chloro-9,10-anthracenedione
5-Chloro-1-aminoanthraquinone
1-Amino-5-chloroanthraquinone
1-Chloro-5-aminoanthraquinone
5-Amino-1-chloroanthraquinone
NSC 4996
1-Amino-5-chloro-9,10-dihydroanthracene-9,10-dione
Identifiers:
SMILES:
Nc1cccc2c1C(=O)c1cccc(Cl)c1C2=O
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
Key Properties
Melting Point
210 °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 | 257.68 g/mol | CAS Common Chemistry |
| 257.676 g/mol | RDKit | |
| 257.024356176 g/mol | RDKit | |
| 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 |
| LogP | 2.6976000000000013 | RDKit |
| Molar Refractivity | 69.1714 | RDKit |
