2-(3-chloropropyl)-2-(4-fluorophenyl)-1,3-dioxolane

• ChemBase ID: 11881
• Molecular Formular: C12H14ClFO2
• Molecular Mass: 244.6897632
• Monoisotopic Mass: 244.06663559
• SMILES: C1OC(OC1)(c1ccc(cc1)F)CCCCl
• Canonical SMILES: ClCCCC1(OCCO1)c1ccc(cc1)F
• InChI: InChI=1S/C12H14ClFO2/c13-7-1-6-12(15-8-9-16-12)10-2-4-11(14)5-3-10/h2-5H,1,6-9H2
• InChIKey: FXFDJSQOCVDXBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloropropyl)-2-(4-fluorophenyl)-1,3-dioxolane
• IUPAC Traditional name: 2-(3-chloropropyl)-2-(4-fluorophenyl)-1,3-dioxolane
• Synonyms: 2-(3-Chloropropyl)-2-(4-fluorophenyl)-1,3-dioxolane; 4-[2-(3-Chloroprop-1-yl)-1,3-dioxolan-2-yl]fluorobenzene; 2-(3-Chloroprop-1-yl)-2-(4-fluorophenyl)-1,3-dioxolane 97%

Database IDs

• CAS Number: 3308-94-9
• MDL Number: MFCD00020909
• PubChem SID: 160975188
• PubChem CID: 2723778

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.34652
• LogD (pH = 7.4): 3.34652
• Log P: 3.34652
• Molar Refractivity: 60.7249 cm^3
• Polarizability: 23.56799 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 162-166°C/15mm
• Density: 1.219
• Refractive Index: 1.506; 1.5060

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%