4-(4-iodophenoxy)oxane

• ChemBase ID: 75884
• Molecular Formular: C11H13IO2
• Molecular Mass: 304.12419
• Monoisotopic Mass: 303.99602766
• SMILES: O1CCC(Oc2ccc(cc2)I)CC1
• Canonical SMILES: Ic1ccc(cc1)OC1CCOCC1
• InChI: InChI=1S/C11H13IO2/c12-9-1-3-10(4-2-9)14-11-5-7-13-8-6-11/h1-4,11H,5-8H2
• InChIKey: PQUFKWFIWPZFBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-iodophenoxy)oxane
• IUPAC Traditional name: 4-(4-iodophenoxy)oxane
• Synonyms: 4-(4-iodophenoxy)tetrahydropyran; 4-(4-Iodophenoxy)tetrahydro-2H-pyran 97%

Database IDs

• CAS Number: 144808-72-0
• MDL Number: MFCD09064966
• PubChem SID: 162040802
• PubChem CID: 24229524

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7057052
• LogD (pH = 7.4): 2.7057052
• Log P: 2.7057052
• Molar Refractivity: 64.3592 cm^3
• Polarizability: 25.313435 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88.5-89.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%