3-(3-bromopropoxy)oxolane

• ChemBase ID: 277482
• Molecular Formular: C7H13BrO2
• Molecular Mass: 209.08092
• Monoisotopic Mass: 208.00989166
• SMILES: O1CCC(OCCCBr)C1
• Canonical SMILES: BrCCCOC1COCC1
• InChI: InChI=1S/C7H13BrO2/c8-3-1-4-10-7-2-5-9-6-7/h7H,1-6H2
• InChIKey: VQNKAASCKJUINI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromopropoxy)oxolane
• IUPAC Traditional name: 3-(3-bromopropoxy)oxolane
• Synonyms: 3-(3-bromopropoxy)oxolane

Database IDs

• MDL Number: MFCD18364738
• PubChem SID: 164333392
• PubChem CID: 54594637

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9357206
• LogD (pH = 7.4): 0.9357206
• Log P: 0.9357206
• Molar Refractivity: 43.8148 cm^3
• Polarizability: 17.117258 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.897

Product Information

• Purity: 95%