4-[4-(bromomethyl)phenoxy]oxane

• ChemBase ID: 75942
• Molecular Formular: C12H15BrO2
• Molecular Mass: 271.1503
• Monoisotopic Mass: 270.02554172
• SMILES: BrCc1ccc(cc1)OC1CCOCC1
• Canonical SMILES: BrCc1ccc(cc1)OC1CCOCC1
• InChI: InChI=1S/C12H15BrO2/c13-9-10-1-3-11(4-2-10)15-12-5-7-14-8-6-12/h1-4,12H,5-9H2
• InChIKey: NBJPUJKZSSFCBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(bromomethyl)phenoxy]oxane
• IUPAC Traditional name: 4-[4-(bromomethyl)phenoxy]oxane
• Synonyms: 4-[4-(bromomethyl)phenoxy]tetrahydropyran; 4-[4-(Bromomethyl)phenoxy]tetrahydro-2H-pyran; 4-[(Tetrahydro-2H-pyran-4-yl)oxy]benzyl bromide

Database IDs

• CAS Number: 906352-72-5
• MDL Number: MFCD09702367
• PubChem SID: 162040860
• PubChem CID: 24229522

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.549498
• LogD (pH = 7.4): 2.549498
• Log P: 2.549498
• Molar Refractivity: 63.8471 cm^3
• Polarizability: 24.696457 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-58°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory

Product Information

• Purity: 95%