4-[2-(bromomethyl)phenoxy]oxane

• ChemBase ID: 75882
• Molecular Formular: C12H15BrO2
• Molecular Mass: 271.1503
• Monoisotopic Mass: 270.02554172
• SMILES: BrCc1c(cccc1)OC1CCOCC1
• Canonical SMILES: BrCc1ccccc1OC1CCOCC1
• InChI: InChI=1S/C12H15BrO2/c13-9-10-3-1-2-4-12(10)15-11-5-7-14-8-6-11/h1-4,11H,5-9H2
• InChIKey: ZFYVDBXSQARTLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(bromomethyl)phenoxy]oxane
• IUPAC Traditional name: 4-[2-(bromomethyl)phenoxy]oxane
• Synonyms: 4-[2-(bromomethyl)phenoxy]tetrahydropyran; 4-[2-(Bromomethyl)phenoxy]tetrahydropyran; 2-(Tetrahydropyran-4-yloxy)benzyl bromide

Database IDs

• CAS Number: 906352-69-0
• MDL Number: MFCD09064959
• PubChem SID: 162040800
• PubChem CID: 24229515

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: 24.696707 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Toxic/Harmful/Lachrymatory/Light Sensitive

Product Information

• Purity: 95%