2-(hydroxymethyl)-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 103314
• Molecular Formular: C15H10O3
• Molecular Mass: 238.2381
• Monoisotopic Mass: 238.06299418
• SMILES: OCc1ccc2C(=O)c3ccccc3C(=O)c2c1
• Canonical SMILES: OCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1
• 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
• InChIKey: JYKHAJGLEVKEAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 2-(hydroxymethyl)anthraquinone; 2-hydroxymethylanthraquinone
• Synonyms: 2-(Hydroxymethyl)anthraquinone; 2-Hydroxymethyl-9,10-anthracenedione; 2-(HYDROXYMETHYL)-ANTHRAQUINONE; 2-羟甲基-9,10-蒽二酮; 2-(羟甲基)蒽醌

Database IDs

• CAS Number: 17241-59-7
• EC Number: 241-274-3
• MDL Number: MFCD00001236
• Beilstein Number: 2120452
• PubChem SID: 162090661; 24853576
• PubChem CID: 87014

CALCULATED PROPERTIES

• Acid pKa: 14.723291
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1513562
• LogD (pH = 7.4): 2.1513562
• Log P: 2.1513562
• Molar Refractivity: 67.9669 cm^3
• Polarizability: 25.754688 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-197 °C(lit.)

Safety Information

• RTECS: CB7600000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H10O3

DETAILS

MP Biomedicals - 02151297

Crystalline
Purity: 97%
Forms 2-oxomethylanthraquinone (maq) esters with amino acids
Acts as a polymer cross-linking agent

Sigma Aldrich - 226521

Packaging
1, 5 g in glass bottle

REFERENCES

• Tetrahedron Lett., 1031, (1977).
• U.S. Patent 3,591,661 (1971).