4-(iodomethyl)-1,3-dioxane

• ChemBase ID: 273314
• Molecular Formular: C5H9IO2
• Molecular Mass: 228.02823
• Monoisotopic Mass: 227.96472753
• SMILES: O1COCCC1CI
• Canonical SMILES: ICC1CCOCO1
• InChI: InChI=1S/C5H9IO2/c6-3-5-1-2-7-4-8-5/h5H,1-4H2
• InChIKey: GYIGHSHTOHPLOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(iodomethyl)-1,3-dioxane
• IUPAC Traditional name: 4-(iodomethyl)-1,3-dioxane
• Synonyms: 4-(iodomethyl)-1,3-dioxane

Database IDs

• MDL Number: MFCD18838681
• PubChem SID: 164329224
• PubChem CID: 54592804

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2602321
• LogD (pH = 7.4): 1.2602321
• Log P: 1.2602321
• Molar Refractivity: 39.1616 cm^3
• Polarizability: 15.868289 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.788

Product Information

• Purity: 95%