3-(bromomethyl)-3-(chloromethyl)oxetane

• ChemBase ID: 63939
• Molecular Formular: C5H8BrClO
• Molecular Mass: 199.47342
• Monoisotopic Mass: 197.94470456
• SMILES: C1(CBr)(CCl)COC1
• Canonical SMILES: ClCC1(CBr)COC1
• InChI: InChI=1S/C5H8BrClO/c6-1-5(2-7)3-8-4-5/h1-4H2
• InChIKey: WHFZYXGDOQLICS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)-3-(chloromethyl)oxetane
• IUPAC Traditional name: 3-(bromomethyl)-3-(chloromethyl)oxetane
• Synonyms: 3-(Bromomethyl)-3-(chloromethyl)oxetane

Database IDs

• CAS Number: 35842-60-5
• MDL Number: MFCD18909286
• PubChem SID: 162029678
• PubChem CID: 529260

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.317796
• LogD (pH = 7.4): 1.317796
• Log P: 1.317796
• Molar Refractivity: 37.3031 cm^3
• Polarizability: 14.705201 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%