2H,4H,4aH,5H,9bH-indeno[1,2-d][1,3]dioxine

• ChemBase ID: 76835
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: O1C2C(Cc3c2cccc3)COC1
• Canonical SMILES: O1COC2C(C1)Cc1c2cccc1
• InChI: InChI=1S/C11H12O2/c1-2-4-10-8(3-1)5-9-6-12-7-13-11(9)10/h1-4,9,11H,5-7H2
• InChIKey: CZSXBBWOROMVEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,4H,4aH,5H,9bH-indeno[1,2-d][1,3]dioxine
• IUPAC Traditional name: 2H,4H,4aH,5H,9bH-indeno[1,2-d][1,3]dioxine
• Synonyms: 1,2,3,4,4a,9b-Hexahydro-2,4-dioxafluorene; 4,4a,5,9b-Tetrahydroindeno[1,2-d][1,3]dioxine

Database IDs

• MDL Number: MFCD00464123
• PubChem SID: 162041737
• PubChem CID: 87453

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 1.9448003
• LogD (pH = 7.4): 1.9448003
• Log P: 1.9448003
• Molar Refractivity: 49.0991 cm^3
• Polarizability: 19.376394 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Safety Information

• Storage Warning: Irritant