4-(bromomethyl)-2,2-dimethyl-1,3-dioxolane

• ChemBase ID: 288822
• Molecular Formular: C6H11BrO2
• Molecular Mass: 195.05434
• Monoisotopic Mass: 193.99424159
• SMILES: CC1(C)OCC(CBr)O1
• Canonical SMILES: BrCC1COC(O1)(C)C
• InChI: InChI=1S/C6H11BrO2/c1-6(2)8-4-5(3-7)9-6/h5H,3-4H2,1-2H3
• InChIKey: ZOPZKFNSQYCIPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-2,2-dimethyl-1,3-dioxolane
• IUPAC Traditional name: 4-(bromomethyl)-2,2-dimethyl-1,3-dioxolane
• Synonyms: 4-(Bromomethyl)-2,2-dimethyl-1,3-dioxolane

Database IDs

• CAS Number: 36236-76-7
• MDL Number: MFCD14584455
• PubChem SID: 180674353
• PubChem CID: 169759

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4034977
• LogD (pH = 7.4): 1.4034977
• Log P: 1.4034977
• Molar Refractivity: 38.7576 cm^3
• Polarizability: 15.324979 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%