2-[4-(bromomethyl)phenoxymethyl]oxolane

• ChemBase ID: 243466
• Molecular Formular: C12H15BrO2
• Molecular Mass: 271.1503
• Monoisotopic Mass: 270.02554172
• SMILES: O1C(COc2ccc(cc2)CBr)CCC1
• Canonical SMILES: BrCc1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C12H15BrO2/c13-8-10-3-5-11(6-4-10)15-9-12-2-1-7-14-12/h3-6,12H,1-2,7-9H2
• InChIKey: IPLMPVINGCKZBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(bromomethyl)phenoxymethyl]oxolane
• IUPAC Traditional name: 2-[4-(bromomethyl)phenoxymethyl]oxolane
• Synonyms: 2-[4-(bromomethyl)phenoxymethyl]oxolane

Database IDs

• MDL Number: MFCD11180380
• PubChem SID: 164299376
• PubChem CID: 43141534

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.006901
• LogD (pH = 7.4): 3.006901
• Log P: 3.006901
• Molar Refractivity: 63.6263 cm^3
• Polarizability: 24.696512 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.208

Product Information

• Purity: 95%