5,5-bis(bromomethyl)-2,2-dimethyl-1,3-dioxane

• ChemBase ID: 117047
• Molecular Formular: C8H14Br2O2
• Molecular Mass: 302.00356
• Monoisotopic Mass: 299.93605369
• SMILES: C1(OCC(CO1)(CBr)CBr)(C)C
• Canonical SMILES: BrCC1(CBr)COC(OC1)(C)C
• InChI: InChI=1S/C8H14Br2O2/c1-7(2)11-5-8(3-9,4-10)6-12-7/h3-6H2,1-2H3
• InChIKey: CEWDAROJZGKUGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-bis(bromomethyl)-2,2-dimethyl-1,3-dioxane
• IUPAC Traditional name: 5,5-bis(bromomethyl)-2,2-dimethyl-1,3-dioxane
• Synonyms: 5,5-bis(bromomethyl)-2,2-dimethyl-1,3-dioxane

Database IDs

• CAS Number: 43153-20-4
• MDL Number: MFCD00101444
• PubChem SID: 162102378
• PubChem CID: 14537228

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0440123
• LogD (pH = 7.4): 2.0440123
• Log P: 2.0440123
• Molar Refractivity: 56.0037 cm^3
• Polarizability: 21.928864 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.95

Product Information

• Purity: 95%; 95+%