4-(1,3-dioxolan-2-yl)benzaldehyde

• ChemBase ID: 813305
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: c1(ccc(cc1)C1OCCO1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)C1OCCO1
• InChI: InChI=1S/C10H10O3/c11-7-8-1-3-9(4-2-8)10-12-5-6-13-10/h1-4,7,10H,5-6H2
• InChIKey: XXTKORQHKOYXIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dioxolan-2-yl)benzaldehyde
• IUPAC Traditional name: 4-(1,3-dioxolan-2-yl)benzaldehyde
• Synonyms: 4-(1,3-DIOXOLAN-2-YL)BENZALDEHYDE

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: 18.402845 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%