2-methyl-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 92239
• Molecular Formular: C15H10O2
• Molecular Mass: 222.2387
• Monoisotopic Mass: 222.06807956
• SMILES: O=C1c2c(ccc(c2)C)C(=O)c2ccccc12
• Canonical SMILES: Cc1ccc2c(c1)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C15H10O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-8H,1H3
• InChIKey: NJWGQARXZDRHCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 2-methylanthraquinone
• Synonyms: 2-Methylanthracene-9,10-dione; 2-Methylanthraquinone; 2-Methylanthraquinone; 2-methyl anthraquinone; 2-methyl-9,10-anthracenedione; 2-甲基蒽醌

Database IDs

• CAS Number: 84-54-8
• EC Number: 201-539-6
• MDL Number: MFCD00001235
• Beilstein Number: 2050523
• Merck Index: 146021
• PubChem SID: 162078937; 24884160
• PubChem CID: 6773

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4321275
• LogD (pH = 7.4): 3.4321275
• Log P: 3.4321275
• Molar Refractivity: 66.1922 cm^3
• Polarizability: 25.076654 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-173 °C(lit.); 170-173°C; 170-174°C
• Boiling Point: 236/238°C/10mm; 236-238 °C/10 mmHg(lit.)
• Flash Point: 209 °C; 209°C(408°F); 408.2 °F

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 61
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Pharmacology Properties

• Gene Information: human ... CTSG(1511), ELA2(1991)

Product Information

• Purity: ≥95% (HPLC); 95%; 95+%; 97%; 98%
• Grade: technical
• Impurities: 3-4% 1-methylanthraquinone
• Empirical Formula (Hill Notation): C15H10O2

DETAILS

MP Biomedicals - 05205380

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 65800

Packaging
100, 500 g in poly bottle