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

• ChemBase ID: 249463
• Molecular Formular: C11H13ClO2
• Molecular Mass: 212.67272
• Monoisotopic Mass: 212.06040734
• SMILES: C1(OC(CO1)CCl)(c1ccccc1)C
• Canonical SMILES: ClCC1COC(O1)(C)c1ccccc1
• InChI: InChI=1S/C11H13ClO2/c1-11(9-5-3-2-4-6-9)13-8-10(7-12)14-11/h2-6,10H,7-8H2,1H3
• InChIKey: BFBWNIQRFXNTDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00451925
• PubChem SID: 164305373
• PubChem CID: 239446

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9287198
• LogD (pH = 7.4): 2.9287198
• Log P: 2.9287198
• Molar Refractivity: 55.4725 cm^3
• Polarizability: 22.009228 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.711

Product Information

• Purity: 95%