5H,11H-indeno[1,2-c]isochromene-5,11-dione

• ChemBase ID: 139115
• Molecular Formular: C16H8O3
• Molecular Mass: 248.23292
• Monoisotopic Mass: 248.04734412
• SMILES: c1ccc2c(c1)c1c(oc2=O)c2ccccc2C1=O
• Canonical SMILES: O=C1c2ccccc2c2c1c1ccccc1c(=O)o2
• InChI: InChI=1S/C16H8O3/c17-14-10-6-2-3-7-11(10)15-13(14)9-5-1-4-8-12(9)16(18)19-15/h1-8H
• InChIKey: HVRWJPNEHHBGGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,11H-indeno[1,2-c]isochromene-5,11-dione
• IUPAC Traditional name: indeno[1,2-c]isochromene-5,11-dione
• Synonyms: Benz[d]indeno[1,2-b]pyran-5,11-dione; 苯并[d]茚并[1,2-b]吡喃-5,11-二酮

Database IDs

• CAS Number: 5651-60-5
• MDL Number: MFCD00191768
• PubChem SID: 162233365
• PubChem CID: 265728

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6233754
• LogD (pH = 7.4): 2.6233754
• Log P: 2.6233754
• Molar Refractivity: 70.9274 cm^3
• Polarizability: 26.501047 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258-259 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C16H8O3