4-(2-iodoethyl)oxane

• ChemBase ID: 814164
• Molecular Formular: C7H13IO
• Molecular Mass: 240.08199
• Monoisotopic Mass: 240.00111304
• SMILES: O1CCC(CC1)CCI
• Canonical SMILES: ICCC1CCOCC1
• InChI: InChI=1S/C7H13IO/c8-4-1-7-2-5-9-6-3-7/h7H,1-6H2
• InChIKey: DMFPKHPJSREPBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-iodoethyl)oxane
• IUPAC Traditional name: 4-(2-iodoethyl)oxane
• Synonyms: 4-(2-iodoethyl)tetrahydro-2H-pyran

Database IDs

• CAS Number: 4677-16-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2401896
• LogD (pH = 7.4): 2.2401896
• Log P: 2.2401896
• Molar Refractivity: 47.516 cm^3
• Polarizability: 18.642736 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%