2-[(3-bromopropoxy)methyl]oxolane

• ChemBase ID: 277289
• Molecular Formular: C8H15BrO2
• Molecular Mass: 223.1075
• Monoisotopic Mass: 222.02554172
• SMILES: O1C(COCCCBr)CCC1
• Canonical SMILES: BrCCCOCC1CCCO1
• InChI: InChI=1S/C8H15BrO2/c9-4-2-5-10-7-8-3-1-6-11-8/h8H,1-7H2
• InChIKey: BPBXDWYCBLYUJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-bromopropoxy)methyl]oxolane
• IUPAC Traditional name: 2-[(3-bromopropoxy)methyl]oxolane
• Synonyms: 2-[(3-bromopropoxy)methyl]oxolane

Database IDs

• MDL Number: MFCD11164573
• PubChem SID: 164333199
• PubChem CID: 43135444

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4530833
• LogD (pH = 7.4): 1.4530833
• Log P: 1.4530833
• Molar Refractivity: 48.4594 cm^3
• Polarizability: 18.918285 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.516

Product Information

• Purity: 95%