3-(bromomethyl)-3-methyloxetane

• ChemBase ID: 63471
• Molecular Formular: C5H9BrO
• Molecular Mass: 165.02836
• Monoisotopic Mass: 163.98367691
• SMILES: C1(C)(CBr)COC1
• Canonical SMILES: BrCC1(C)COC1
• InChI: InChI=1S/C5H9BrO/c1-5(2-6)3-7-4-5/h2-4H2,1H3
• InChIKey: MGBZKWOJRYGRTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)-3-methyloxetane
• IUPAC Traditional name: 3-(bromomethyl)-3-methyloxetane
• Synonyms: 3-Bromomethyl-3-methyloxetane; 3-(Bromomethyl)-3-methyloxetane

Database IDs

• CAS Number: 78385-26-9
• MDL Number: MFCD02684290
• PubChem SID: 162029210
• PubChem CID: 144860

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2439753
• LogD (pH = 7.4): 1.2439753
• Log P: 1.2439753
• Molar Refractivity: 32.4774 cm^3
• Polarizability: 12.745509 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%