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Dithranol
CAS: 1143-38-0 | C14H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1143-38-0
Molecular Formula:
C14H10O3
Molecular Mass:
226.23 g/mol
Names and Synonyms:
Dithranol
9(10H)-Anthracenone, 1,8-dihydroxy-
Anthrone, 1,8-dihydroxy-
1,8-Dihydroxy-9(10H)-anthracenone
1,8-Dihydroxyanthrone
1,8-Dihydroxy-9-anthrone
Anthra-Derm
Anthralin
Chrysodermol
Cigthranol
Dithranol
Psoriacid-Stift
Cignolin
Batridol
Lasan
Batidrol
DrithoCreme
Drithoscalp
Psodadrate
Psoriacide
NSC 43970
NSC 629313
Derobin
1,8-Dihydroxy-10H-anthracen-9-one
1,8-Dihydroxy-9,10-dihydroanthracen-9-one
Identifiers:
SMILES:
O=C1c2c(O)cccc2Cc2cccc(O)c21
InChI:
InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2
Key Properties
Melting Point
179 °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 | 226.23 g/mol | CAS Common Chemistry |
| 226.23099999999997 g/mol | RDKit | |
| 226.06299418 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C(O)=CC=CC2CC=3C=CC=C(O)C13 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NUZWLKWWNNJHPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 179 °C | CAS Common Chemistry |
| Name | Dithranol | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 2.233000000000001 | RDKit |
| Molar Refractivity | 62.45210000000003 | RDKit |
