3-(1,3-dioxolan-2-yl)benzaldehyde

• ChemBase ID: 801720
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: c1(cc(ccc1)C1OCCO1)C=O
• Canonical SMILES: O=Cc1cccc(c1)C1OCCO1
• InChI: InChI=1S/C10H10O3/c11-7-8-2-1-3-9(6-8)10-12-4-5-13-10/h1-3,6-7,10H,4-5H2
• InChIKey: LVHULPFZAXZJBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dioxolan-2-yl)benzaldehyde
• IUPAC Traditional name: 3-(1,3-dioxolan-2-yl)benzaldehyde
• Synonyms: 3-(1,3-DIOXOLAN-2-YL)-BENZALDEHYDE

Database IDs

• CAS Number: 68348-23-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6689025
• LogD (pH = 7.4): 1.6689025
• Log P: 1.6689025
• Molar Refractivity: 48.0212 cm^3
• Polarizability: 18.402943 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%