1,2-dimethoxy-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 63801
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: c12c(C(=O)c3ccccc3C1=O)ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C16H12O4/c1-19-12-8-7-11-13(16(12)20-2)15(18)10-6-4-3-5-9(10)14(11)17/h3-8H,1-2H3
• InChIKey: AMKRBKSZCGCEJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethoxy-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1,2-dimethoxyanthracene-9,10-dione
• Synonyms: 1,2-Dimethoxyanthracene-9,10-dione

Database IDs

• CAS Number: 6003-12-9
• MDL Number: MFCD01463403
• PubChem SID: 162029540
• PubChem CID: 4217712

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6033635
• LogD (pH = 7.4): 2.6033635
• Log P: 2.6033635
• Molar Refractivity: 74.0774 cm^3
• Polarizability: 28.3417 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%