2-(3-oxo-2,3-dihydro-1H-inden-1-ylidene)-2,3-dihydro-1H-indene-1,3-dione

• ChemBase ID: 110168
• Molecular Formular: C18H10O3
• Molecular Mass: 274.2702
• Monoisotopic Mass: 274.06299418
• SMILES: O=C1C/C(=C/2\C(=O)c3ccccc3C2=O)/c2ccccc12
• Canonical SMILES: O=C1C/C(=C/2\C(=O)c3c(C2=O)cccc3)/c2c1cccc2
• InChI: InChI=1S/C18H10O3/c19-15-9-14(10-5-1-2-6-11(10)15)16-17(20)12-7-3-4-8-13(12)18(16)21/h1-8H,9H2
• InChIKey: YMFDOLAAUHRURP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-2,3-dihydro-1H-inden-1-ylidene)-2,3-dihydro-1H-indene-1,3-dione
• IUPAC Traditional name: bindon
• Synonyms: ANHYDROBIS-α, γ-DIKETOHYDRINDENE; 2-[1-(3-Oxoindanylidene)]-1,3-indanedione; Bindone; 双茚二酮

Database IDs

• CAS Number: 1707-95-5
• EC Number: 216-956-9
• MDL Number: MFCD00021233
• Beilstein Number: 1884961
• PubChem SID: 162095577
• PubChem CID: 15569

CALCULATED PROPERTIES

• Acid pKa: 8.96723
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4631283
• LogD (pH = 7.4): 2.4516766
• Log P: 2.4632764
• Molar Refractivity: 79.0179 cm^3
• Polarizability: 29.494732 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205-208°C

Safety Information

• RTECS: NK6050000
• TSCA Listed: 否

Product Information

• Purity: 98+%

DETAILS

MP Biomedicals - 05213989

MP Biomedicals Rare Chemical collection