4-iodooxane

• ChemBase ID: 63941
• Molecular Formular: C5H9IO
• Molecular Mass: 212.02883
• Monoisotopic Mass: 211.96981291
• SMILES: O1CCC(I)CC1
• Canonical SMILES: IC1CCOCC1
• InChI: InChI=1S/C5H9IO/c6-5-1-3-7-4-2-5/h5H,1-4H2
• InChIKey: JTRNQTFTRDPITG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodooxane
• IUPAC Traditional name: 4-iodooxane
• Synonyms: 4-iodotetrahydro-2H-pyran; 4-Iodo-tetrahydro-2H-pyran; 4-Iodotetrahydro-2H-pyran 97%; 4-Iodo-tetrahydropyran

Database IDs

• CAS Number: 25637-18-7
• MDL Number: MFCD00211068; MFCD06797467
• PubChem SID: 162029680
• PubChem CID: 2795506

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3091959
• LogD (pH = 7.4): 1.3091959
• Log P: 1.3091959
• Molar Refractivity: 38.0692 cm^3
• Polarizability: 15.068959 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 79-80°C/12mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 96%