2-[(2-chloro-6-fluorophenyl)methyl]-1,3-dioxolane

• ChemBase ID: 100716
• Molecular Formular: C10H10ClFO2
• Molecular Mass: 216.6366032
• Monoisotopic Mass: 216.03533546
• SMILES: O1C(OCC1)Cc1c(cccc1F)Cl
• Canonical SMILES: Fc1cccc(c1CC1OCCO1)Cl
• InChI: InChI=1S/C10H10ClFO2/c11-8-2-1-3-9(12)7(8)6-10-13-4-5-14-10/h1-3,10H,4-6H2
• InChIKey: UWJKXBZZDXBIQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chloro-6-fluorophenyl)methyl]-1,3-dioxolane
• IUPAC Traditional name: 2-[(2-chloro-6-fluorophenyl)methyl]-1,3-dioxolane
• Synonyms: 1-Chloro-3-fluoro-2-(1,3-dioxolan-2-ylmethyl)benzene

Database IDs

• MDL Number: MFCD04117650
• PubChem SID: 162086580
• PubChem CID: 2757549

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7631066
• LogD (pH = 7.4): 2.7631066
• Log P: 2.7631066
• Molar Refractivity: 51.3238 cm^3
• Polarizability: 19.907568 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant