2-(4-bromophenoxymethyl)oxolane

• ChemBase ID: 270689
• Molecular Formular: C11H13BrO2
• Molecular Mass: 257.12372
• Monoisotopic Mass: 256.00989166
• SMILES: O1C(COc2ccc(Br)cc2)CCC1
• Canonical SMILES: Brc1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C11H13BrO2/c12-9-3-5-10(6-4-9)14-8-11-2-1-7-13-11/h3-6,11H,1-2,7-8H2
• InChIKey: PEFDJYPDPZQVGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenoxymethyl)oxolane
• IUPAC Traditional name: 2-(4-bromophenoxymethyl)oxolane
• Synonyms: 2-(4-bromophenoxymethyl)oxolane

Database IDs

• MDL Number: MFCD09951726
• PubChem SID: 164326599
• PubChem CID: 21914471

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.002916
• LogD (pH = 7.4): 3.002916
• Log P: 3.002916
• Molar Refractivity: 58.3987 cm^3
• Polarizability: 22.970993 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.429

Product Information

• Purity: 95%