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Alizarin
CAS: 72-48-0 | C14H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
72-48-0
Molecular Formula:
C14H8O4
Molecular Weight:
240.21399999999997 g/mol
Names and Synonyms:
Alizarin
Synonym
9,10-Anthracenedione, 1,2-dihydroxy-
Synonym
Alizarin B
Synonym
Anthraquinone, 1,2-dihydroxy-
Synonym
1,2-Dihydroxy-9,10-anthracenedione
Synonym
C.I. 58000
Synonym
Alizarin
Synonym
Alizarina
Synonym
Alizarine
Synonym
Alizarine B
Synonym
Alizarine 3B
Synonym
Alizarine Indicator
Synonym
Alizarine Lake Red 2P
Synonym
Alizarine Lake Red IPX
Synonym
Alizarine NAC
Synonym
Alizarine L Paste
Synonym
Alizarine Paste 20 percent Bluish
Synonym
Alizarine Red
Synonym
Alizarine Red B
Synonym
Alizarine Red B2
Synonym
Alizarine Red L
Synonym
Alizarine Red IP
Synonym
Alizarine Red IPP
Synonym
1,2-Anthraquinonediol
Synonym
Alizarine Lake Red 3P
Synonym
Certiqual Alizarine
Synonym
C.I. Mordant Red 11
Synonym
1,2-Dihydroxyanthraquinone
Synonym
Eljon Madder
Synonym
Mitsui Alizarine B
Synonym
Turkey red
Synonym
Alizarin Red
Synonym
D And C Orange Number 15
Synonym
Deep Crimson Madder 10821
Synonym
1,2-Dihydroxy-9,10-anthraquinone
Synonym
Mordant Red 11
Synonym
C Ext. Red 62
Synonym
Acid Metachrome Red B
Synonym
Acid Mordant Red B
Synonym
NSC 7212
Synonym
Qiansu
Synonym
CSU-1585
Synonym
CSU 1585
Synonym
Rubican
Synonym
1,2-Dihydroxy-9,10-dihydroanthracene-9,10-dione
Synonym
Identifiers:
SMILES:
O=C1c2ccccc2C(=O)c2c1ccc(O)c2O
InChI:
InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 240.21 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Alizarin None | Legacy Database |
| cas-boiling-point | 430 °C None | Legacy Database |
| cas-canonical-smile | O=C1C=2C=CC=CC2C(=O)C3=C(O)C(O)=CC=C13 None | Legacy Database |
| cas-inchi | InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H None | Legacy Database |
| cas-inchi-key | InChIKey=RGCKGOZRHPZPFP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 289.5 °C None | Legacy Database |
| cas-name | Alizarin None | Legacy Database |
| wikipedia-name | Alizarin None | Legacy Database |
| LogP | 1.8732000000000006 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 240.21399999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 240.042258736 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 18 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 74.60000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 63.07860000000002 | RDKit |