Back to Search
Molecule
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
Identifiers
CAS Registry Number
1143-38-0
SMILES
O=C1c2c(O)cccc2Cc2cccc(O)c21
InChI Key
NUZWLKWWNNJHPT-UHFFFAOYSA-N
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
Names and Synonyms
- Dithranol Synonym
- 9(10H)-Anthracenone, 1,8-dihydroxy- Synonym
- Anthrone, 1,8-dihydroxy- Synonym
- 1,8-Dihydroxy-9(10H)-anthracenone Synonym
- 1,8-Dihydroxyanthrone Synonym
- 1,8-Dihydroxy-9-anthrone Synonym
- Anthra-Derm Synonym
- Anthralin Synonym
- Chrysodermol Synonym
- Cigthranol Synonym
- Dithranol Synonym
- Psoriacid-Stift Synonym
- Cignolin Synonym
- Batridol Synonym
- Lasan Synonym
- Batidrol Synonym
- DrithoCreme Synonym
- Drithoscalp Synonym
- Psodadrate Synonym
- Psoriacide Synonym
- NSC 43970 Synonym
- NSC 629313 Synonym
- Derobin Synonym
- 1,8-Dihydroxy-10H-anthracen-9-one Synonym
- 1,8-Dihydroxy-9,10-dihydroanthracen-9-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.23 g/mol | CAS Common Chemistry |
| 226.23099999999997 g/mol | RDKit | |
| 226.231 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 |
| 2.233 | RDKit | |
| Molar Refractivity | 62.45210000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 226.06299418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 226.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H10O3.
