2H,5H,6H,7H-indeno[5,6-d][1,3]dioxol-5-one

• ChemBase ID: 140926
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: c1c2c(cc3c1OCO3)C(=O)CC2
• Canonical SMILES: O=C1CCc2c1cc1OCOc1c2
• InChI: InChI=1S/C10H8O3/c11-8-2-1-6-3-9-10(4-7(6)8)13-5-12-9/h3-4H,1-2,5H2
• InChIKey: LKLNTTMWFRNYLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,5H,6H,7H-indeno[5,6-d][1,3]dioxol-5-one
• IUPAC Traditional name: 2H,6H,7H-indeno[5,6-d][1,3]dioxol-5-one
• Synonyms: 6,7-Dihydro-5H-indeno[5,6-d]-1,3-dioxol-5-one; 5,6-Methylenedioxy-1-indanone; 6,7-二氢-5H-茚并[5,6-d]-1,3-二氧杂环戊烯-5-酮; 5,6-亚甲基二氧-1-茚酮

Database IDs

• CAS Number: 6412-87-9
• MDL Number: MFCD01925052
• PubChem SID: 162235163; 24884300
• PubChem CID: 248351

CALCULATED PROPERTIES

• Acid pKa: 16.189465
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4597895
• LogD (pH = 7.4): 1.4597895
• Log P: 1.4597895
• Molar Refractivity: 45.4926 cm^3
• Polarizability: 17.658125 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-166 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H8O3

DETAILS

Sigma Aldrich - 657573

Packaging
1, 5 g in glass bottle