3-(chloromethyl)-3-(iodomethyl)oxetane

• ChemBase ID: 63937
• Molecular Formular: C5H8ClIO
• Molecular Mass: 246.47389
• Monoisotopic Mass: 245.93084056
• SMILES: C1(CI)(CCl)COC1
• Canonical SMILES: ClCC1(CI)COC1
• InChI: InChI=1S/C5H8ClIO/c6-1-5(2-7)3-8-4-5/h1-4H2
• InChIKey: AAHVBCSCIJYASL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-3-(iodomethyl)oxetane
• IUPAC Traditional name: 3-(chloromethyl)-3-(iodomethyl)oxetane
• Synonyms: 3-(Chloromethyl)-3-(iodomethyl)oxetane

Database IDs

• CAS Number: 35842-61-6
• MDL Number: MFCD01755639
• PubChem SID: 162029676
• PubChem CID: 215561

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7480738
• LogD (pH = 7.4): 1.7480738
• Log P: 1.7480738
• Molar Refractivity: 42.5518 cm^3
• Polarizability: 17.032354 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%