3,3-bis(bromomethyl)oxetane

• ChemBase ID: 116901
• Molecular Formular: C5H8Br2O
• Molecular Mass: 243.92442
• Monoisotopic Mass: 241.89418888
• SMILES: C1(COC1)(CBr)CBr
• Canonical SMILES: BrCC1(CBr)COC1
• InChI: InChI=1S/C5H8Br2O/c6-1-5(2-7)3-8-4-5/h1-4H2
• InChIKey: QOPMHMFIIMJWET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis(bromomethyl)oxetane
• IUPAC Traditional name: 3,3-bis(bromomethyl)oxetane
• Synonyms: 3,3-bis(bromomethyl)oxetane

Database IDs

• CAS Number: 2402-83-7
• MDL Number: MFCD00269694
• PubChem SID: 162102240
• PubChem CID: 75464

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5032912
• LogD (pH = 7.4): 1.5032912
• Log P: 1.5032912
• Molar Refractivity: 40.2866 cm^3
• Polarizability: 15.833845 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.549
• Hydrophobicity(logP): 1.181

Product Information

• Purity: 95%; 95+%