2-(bromomethyl)-1,4-dioxane

• ChemBase ID: 235673
• Molecular Formular: C5H9BrO2
• Molecular Mass: 181.02776
• Monoisotopic Mass: 179.97859153
• SMILES: O1C(COCC1)CBr
• Canonical SMILES: BrCC1COCCO1
• InChI: InChI=1S/C5H9BrO2/c6-3-5-4-7-1-2-8-5/h5H,1-4H2
• InChIKey: YTHQREFZXMNKRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-1,4-dioxane
• IUPAC Traditional name: 2-(bromomethyl)-1,4-dioxane
• Synonyms: 2-(bromomethyl)-1,4-dioxane

Database IDs

• MDL Number: MFCD17225099
• PubChem SID: 164291583
• PubChem CID: 19894303

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.81580114
• LogD (pH = 7.4): 0.81580114
• Log P: 0.81580114
• Molar Refractivity: 34.084 cm^3
• Polarizability: 13.540955 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.478

Product Information

• Purity: 95%