2,6-dimethyl-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 88753
• Molecular Formular: C16H12O2
• Molecular Mass: 236.26528
• Monoisotopic Mass: 236.08372962
• SMILES: O=C1c2c(ccc(c2)C)C(=O)c2c1ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)C
• InChI: InChI=1S/C16H12O2/c1-9-3-5-11-13(7-9)15(17)12-6-4-10(2)8-14(12)16(11)18/h3-8H,1-2H3
• InChIKey: JQQLIJAFGKWFOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 2,6-dimethylanthracene-9,10-dione
• Synonyms: 2,6-Dimethylanthracene-9,10-dione; 2,6-Dimethylanthraquinone

Database IDs

• CAS Number: 3837-38-5
• PubChem SID: 162075662
• PubChem CID: 346879

CALCULATED PROPERTIES

• H Acceptors: 2
• 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: 26.842857 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant