2-(4-methylphenyl)-2,3-dihydro-1H-indene-1,3-dione

• ChemBase ID: 310570
• Molecular Formular: C16H12O2
• Molecular Mass: 236.26528
• Monoisotopic Mass: 236.08372962
• SMILES: C1(=O)C(C(=O)c2c1cccc2)c1ccc(cc1)C
• Canonical SMILES: O=C1C(c2ccc(cc2)C)C(=O)c2c1cccc2
• InChI: InChI=1S/C16H12O2/c1-10-6-8-11(9-7-10)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3
• InChIKey: UZRVEOMTWFQDCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-2,3-dihydro-1H-indene-1,3-dione
• IUPAC Traditional name: 2-(4-methylphenyl)-2H-indene-1,3-dione
• Synonyms: 2-(4-methylphenyl)-1H-indene-1,3(2H)-dione

Database IDs

• CAS Number: 7561-48-0
• MDL Number: MFCD20502965

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7580662
• LogD (pH = 7.4): 1.0366292
• Log P: 3.3943267
• Molar Refractivity: 70.2747 cm^3
• Polarizability: 26.588966 Å^3
• Polar Surface Area: 34.14 Å^2