4-bromo-4-(bromomethyl)-5,5-dimethyl-1,3-dioxolan-2-one

• ChemBase ID: 76743
• Molecular Formular: C6H8Br2O3
• Molecular Mass: 287.93392
• Monoisotopic Mass: 285.88401812
• SMILES: O1C(C(C)(C)OC1=O)(Br)CBr
• Canonical SMILES: BrCC1(Br)OC(=O)OC1(C)C
• InChI: InChI=1S/C6H8Br2O3/c1-5(2)6(8,3-7)11-4(9)10-5/h3H2,1-2H3
• InChIKey: YFMPUHKTFAHTIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-4-(bromomethyl)-5,5-dimethyl-1,3-dioxolan-2-one
• IUPAC Traditional name: 4-bromo-4-(bromomethyl)-5,5-dimethyl-1,3-dioxolan-2-one
• Synonyms: 4-Bromo-4-(bromomethyl)-5,5-dimethyl-1,3-dioxolan-2-one

Database IDs

• MDL Number: MFCD01872929
• PubChem SID: 162041646
• PubChem CID: 4538691

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7433662
• LogD (pH = 7.4): 2.7433662
• Log P: 2.7433662
• Molar Refractivity: 45.9429 cm^3
• Polarizability: 18.664103 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant