2-(bromomethyl)-1,3-dioxepane

• ChemBase ID: 121412
• Molecular Formular: C6H11BrO2
• Molecular Mass: 195.05434
• Monoisotopic Mass: 193.99424159
• SMILES: C1(OCCCCO1)CBr
• Canonical SMILES: BrCC1OCCCCO1
• InChI: InChI=1S/C6H11BrO2/c7-5-6-8-3-1-2-4-9-6/h6H,1-5H2
• InChIKey: ROMIFTSWMNAXQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-1,3-dioxepane
• IUPAC Traditional name: 2-(bromomethyl)-1,3-dioxepane
• Synonyms: 2-(bromomethyl)-1,3-dioxepane

Database IDs

• PubChem SID: 162215765
• PubChem CID: 944091

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6592345
• LogD (pH = 7.4): 1.6592345
• Log P: 1.6592345
• Molar Refractivity: 38.6614 cm^3
• Polarizability: 15.326119 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true