2H,5H,6H,7H,8H-naphtho[2,3-d][1,3]dioxol-5-one

• ChemBase ID: 816164
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: C1CCc2c(C1=O)cc1c(c2)OCO1
• Canonical SMILES: O=C1CCCc2c1cc1OCOc1c2
• InChI: InChI=1S/C11H10O3/c12-9-3-1-2-7-4-10-11(5-8(7)9)14-6-13-10/h4-5H,1-3,6H2
• InChIKey: NTZLWARVWMHHEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,5H,6H,7H,8H-naphtho[2,3-d][1,3]dioxol-5-one
• IUPAC Traditional name: 2H,6H,7H,8H-naphtho[2,3-d][1,3]dioxol-5-one
• Synonyms: 6,7-(METHYLENEDIOXY)-1-TETRALONE

Database IDs

• CAS Number: 41303-45-1

CALCULATED PROPERTIES

• Acid pKa: 16.699896
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9043581
• LogD (pH = 7.4): 1.9043581
• Log P: 1.9043581
• Molar Refractivity: 50.0936 cm^3
• Polarizability: 19.492008 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%