2,3-dihydro-1,4-benzodioxine-2-carbaldehyde

• ChemBase ID: 801013
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: c12OC(COc1cccc2)C=O
• Canonical SMILES: O=CC1COc2c(O1)cccc2
• InChI: InChI=1S/C9H8O3/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-5,7H,6H2
• InChIKey: TVBNTFVSONEKOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxine-2-carbaldehyde
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxine-2-carbaldehyde
• Synonyms: 2,3-Dihydro-benzo[1,4]dioxine-2-carbaldehyde

Database IDs

• CAS Number: 64179-67-5

CALCULATED PROPERTIES

• Acid pKa: 15.623242
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0177016
• LogD (pH = 7.4): 1.0177016
• Log P: 1.0177016
• Molar Refractivity: 41.9199 cm^3
• Polarizability: 16.568226 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%