4-iodo-2,2-dimethyloxane

• ChemBase ID: 797995
• Molecular Formular: C7H13IO
• Molecular Mass: 240.08199
• Monoisotopic Mass: 240.00111304
• SMILES: O1C(CC(CC1)I)(C)C
• Canonical SMILES: IC1CCOC(C1)(C)C
• InChI: InChI=1S/C7H13IO/c1-7(2)5-6(8)3-4-9-7/h6H,3-5H2,1-2H3
• InChIKey: CTPMPYIKWARWDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-2,2-dimethyloxane
• IUPAC Traditional name: 4-iodo-2,2-dimethyloxane
• Synonyms: 4-Iodo-2,2-dimethyl-tetrahydro-pyran

Database IDs

• CAS Number: 67-64-1

CALCULATED PROPERTIES

• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0063477
• LogD (pH = 7.4): 2.0063477
• Log P: 2.0063477
• Molar Refractivity: 47.1262 cm^3
• Polarizability: 18.645521 Å^3

PROPERTIES

Product Information

• Purity: 97%