4-(4-bromophenoxymethyl)oxane

• ChemBase ID: 241659
• Molecular Formular: C12H15BrO2
• Molecular Mass: 271.1503
• Monoisotopic Mass: 270.02554172
• SMILES: O1CCC(COc2ccc(Br)cc2)CC1
• Canonical SMILES: Brc1ccc(cc1)OCC1CCOCC1
• InChI: InChI=1S/C12H15BrO2/c13-11-1-3-12(4-2-11)15-9-10-5-7-14-8-6-10/h1-4,10H,5-9H2
• InChIKey: CRGSWKUNFYCFDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenoxymethyl)oxane
• IUPAC Traditional name: 4-(4-bromophenoxymethyl)oxane
• Synonyms: 4-(4-bromophenoxymethyl)oxane

Database IDs

• MDL Number: MFCD16745759
• PubChem SID: 164297569
• PubChem CID: 53211271

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.006114
• LogD (pH = 7.4): 3.006114
• Log P: 3.006114
• Molar Refractivity: 63.4375 cm^3
• Polarizability: 24.790878 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.315

Product Information

• Purity: 95%