6-methyl-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 174015
• Molecular Formular: C11H8O2
• Molecular Mass: 172.18002
• Monoisotopic Mass: 172.0524295
• SMILES: c1c(ccc2c1C(=O)C=CC2=O)C
• Canonical SMILES: Cc1ccc2c(c1)C(=O)C=CC2=O
• InChI: InChI=1S/C11H8O2/c1-7-2-3-8-9(6-7)11(13)5-4-10(8)12/h2-6H,1H3
• InChIKey: OPKFWRVRCVCMJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 6-methyl-1,4-naphthoquinone
• Synonyms: 6-Methylnaphthalene-1,4-dione; 6-Methyl-1,4-naphthalene-1,4-dione; 6-Methyl-1,4-naphthoquinone

Database IDs

• CAS Number: 605-93-6
• PubChem SID: 164229925
• PubChem CID: 599012

CALCULATED PROPERTIES

• Acid pKa: 12.464258
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0077393
• LogD (pH = 7.4): 2.0077364
• Log P: 2.0077393
• Molar Refractivity: 51.2244 cm^3
• Polarizability: 18.590384 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethyl Acetate; Methanol
• Apperance: Yellow Solid
• Melting Point: 83-85°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere