4-(chloromethyl)-2-phenyl-1,3-dioxolane

• ChemBase ID: 120628
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: C1(OC(CO1)CCl)c1ccccc1
• Canonical SMILES: ClCC1COC(O1)c1ccccc1
• InChI: InChI=1S/C10H11ClO2/c11-6-9-7-12-10(13-9)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2
• InChIKey: NPLBOQRGKONXBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-phenyl-1,3-dioxolane
• IUPAC Traditional name: 4-(chloromethyl)-2-phenyl-1,3-dioxolane
• Synonyms: 4-(chloromethyl)-2-phenyl-1,3-dioxolane

Database IDs

• PubChem SID: 162214981
• PubChem CID: 37407

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6806571
• LogD (pH = 7.4): 2.6806571
• Log P: 2.6806571
• Molar Refractivity: 50.4507 cm^3
• Polarizability: 20.174559 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true