4-(iodomethyl)oxane

• ChemBase ID: 101173
• Molecular Formular: C6H11IO
• Molecular Mass: 226.05541
• Monoisotopic Mass: 225.98546297
• SMILES: O1CCC(CI)CC1
• Canonical SMILES: ICC1CCOCC1
• InChI: InChI=1S/C6H11IO/c7-5-6-1-3-8-4-2-6/h6H,1-5H2
• InChIKey: MQLFSPBSNWUXSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 101691-94-5
• MDL Number: MFCD06410724
• PubChem SID: 162087896
• PubChem CID: 2795507

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8735746
• LogD (pH = 7.4): 1.8735746
• Log P: 1.8735746
• Molar Refractivity: 42.838 cm^3
• Polarizability: 16.850353 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.717

Product Information

• Purity: 95%; 95+%; 97%