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2-(Hydroxymethyl)Anthraquinone
CAS: 17241-59-7 | C15H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17241-59-7
Molecular Formula:
C15H10O3
Molecular Mass:
238.24 g/mol
Names and Synonyms:
2-(Hydroxymethyl)Anthraquinone
9,10-Anthracenedione, 2-(hydroxymethyl)-
Anthraquinone, 2-(hydroxymethyl)-
2-(Hydroxymethyl)-9,10-anthracenedione
2-(Hydroxymethyl)anthraquinone
2-(Hydroxymethyl)-9,10-anthraquinone
Identifiers:
SMILES:
O=C1c2ccccc2C(=O)c2cc(CO)ccc21
InChI:
InChI=1S/C15H10O3/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-7,16H,8H2
Key Properties
Melting Point
183 °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 | 238.24 g/mol | CAS Common Chemistry |
| 238.24199999999996 g/mol | RDKit | |
| 238.06299418 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C3=CC(=CC=C13)CO | CAS Common Chemistry |
| InChI | InChI=1S/C15H10O3/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-7,16H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JYKHAJGLEVKEAA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 183 °C | CAS Common Chemistry |
| Name | 2-(Hydroxymethyl)anthraquinone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| LogP | 1.9543000000000001 | RDKit |
| Molar Refractivity | 65.67180000000002 | RDKit |
