4-(bromomethyl)oxane

• ChemBase ID: 63925
• Molecular Formular: C6H11BrO
• Molecular Mass: 179.05494
• Monoisotopic Mass: 177.99932697
• SMILES: O1CCC(CBr)CC1
• Canonical SMILES: BrCC1CCOCC1
• InChI: InChI=1S/C6H11BrO/c7-5-6-1-3-8-4-2-6/h6H,1-5H2
• InChIKey: LMOOYAKLEOGKJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)oxane
• IUPAC Traditional name: 4-(bromomethyl)oxane
• Synonyms: (Tetrahydro-2H-pyran-4-yl)methyl bromide; 4-(Bromomethyl)oxane; 4-(Bromomethyl)tetrahydro-2H-pyran 97%; 4-(Bromomethyl)tetrahydropyran; 4-(bromomethyl)oxane

Database IDs

• CAS Number: 125552-89-8
• MDL Number: MFCD03788561
• PubChem SID: 162029664
• PubChem CID: 2773286

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4432969
• LogD (pH = 7.4): 1.4432969
• Log P: 1.4432969
• Molar Refractivity: 37.5893 cm^3
• Polarizability: 14.538119 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 89-93°C/10mm
• Hydrophobicity(logP): 1.327

Safety Information

• Storage Warning: Corrosive/Light Sensitive/Store at -20°C; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%