5-benzoyl-2H-1,3-benzodioxole

• ChemBase ID: 58566
• Molecular Formular: C14H10O3
• Molecular Mass: 226.2274
• Monoisotopic Mass: 226.06299418
• SMILES: c1cccc(c1)C(=O)c1ccc2c(c1)OCO2
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C14H10O3/c15-14(10-4-2-1-3-5-10)11-6-7-12-13(8-11)17-9-16-12/h1-8H,9H2
• InChIKey: PXAFOQOPSOGIFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzoyl-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-benzoyl-2H-1,3-benzodioxole
• Synonyms: 1,3-Benzodioxol-5-yl(phenyl)methanone

Database IDs

• CAS Number: 54225-86-4
• MDL Number: MFCD01333932
• PubChem SID: 162063329
• PubChem CID: 591183

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0558324
• LogD (pH = 7.4): 3.0558324
• Log P: 3.0558324
• Molar Refractivity: 62.4004 cm^3
• Polarizability: 24.436527 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false