3-(bromomethyl)oxane

• ChemBase ID: 259890
• Molecular Formular: C6H11BrO
• Molecular Mass: 179.05494
• Monoisotopic Mass: 177.99932697
• SMILES: O1CC(CBr)CCC1
• Canonical SMILES: BrCC1CCCOC1
• InChI: InChI=1S/C6H11BrO/c7-4-6-2-1-3-8-5-6/h6H,1-5H2
• InChIKey: ZLUWLWXZMXLDGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)oxane
• IUPAC Traditional name: 3-(bromomethyl)oxane
• Synonyms: 3-(bromomethyl)tetrahydro-2H-pyran; 3-(bromomethyl)oxane

Database IDs

• CAS Number: 116131-44-3
• MDL Number: MFCD08235012
• PubChem SID: 164315800
• PubChem CID: 22617257

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4848536
• LogD (pH = 7.4): 1.4848536
• Log P: 1.4848536
• Molar Refractivity: 37.4905 cm^3
• Polarizability: 14.538157 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.477

Product Information

• Purity: 95%