2,3-dimethyl-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 107816
• Molecular Formular: C16H12O2
• Molecular Mass: 236.26528
• Monoisotopic Mass: 236.08372962
• SMILES: Cc1c(C)cc2C(=O)c3ccccc3C(=O)c2c1
• Canonical SMILES: O=C1c2cc(C)c(cc2C(=O)c2c1cccc2)C
• InChI: InChI=1S/C16H12O2/c1-9-7-13-14(8-10(9)2)16(18)12-6-4-3-5-11(12)15(13)17/h3-8H,1-2H3
• InChIKey: KIJPZYXCIHZVGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 2,3-dimethylanthracene-9,10-dione
• Synonyms: 2,3-DIMETHYLANTHRAQUINONE; 2,3-Dimethylanthraquinone; 2,3-二甲基蒽醌

Database IDs

• CAS Number: 6531-35-7
• MDL Number: MFCD00045379
• PubChem SID: 24863474; 162094880
• PubChem CID: 81019

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 3.9455488
• LogD (pH = 7.4): 3.9455488
• Log P: 3.9455488
• Molar Refractivity: 71.2334 cm^3
• Polarizability: 26.84276 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 210-212 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C16H12O2

DETAILS

MP Biomedicals - 05205120

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 376892

Packaging
1 g in glass bottle