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Molecule
2-(Hydroxymethyl)Anthraquinone
CAS: 17241-59-7 · C15H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17241-59-7
- Molecular Formula
- C15H10O3
- Molecular Mass
- 238.24 g/mol
Identifiers
CAS Registry Number
17241-59-7
SMILES
O=C1c2ccccc2C(=O)c2cc(CO)ccc21
InChI Key
JYKHAJGLEVKEAA-UHFFFAOYSA-N
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
Names and Synonyms
- 2-(Hydroxymethyl)Anthraquinone Synonym
- 9,10-Anthracenedione, 2-(hydroxymethyl)- Synonym
- Anthraquinone, 2-(hydroxymethyl)- Synonym
- 2-(Hydroxymethyl)-9,10-anthracenedione Synonym
- 2-(Hydroxymethyl)anthraquinone Synonym
- 2-(Hydroxymethyl)-9,10-anthraquinone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.24 g/mol | CAS Common Chemistry |
| 238.24199999999996 g/mol | RDKit | |
| 238.242 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 |
| 54.37 Ų | RDKit | |
| LogP | 1.9543000000000001 | RDKit |
| 1.9543 | RDKit | |
| Molar Refractivity | 65.67180000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 238.06299418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 238.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H10O3.
