2-(bromomethyl)-2-methyl-1,3-dioxolane

• ChemBase ID: 25274
• Molecular Formular: C5H9BrO2
• Molecular Mass: 181.02776
• Monoisotopic Mass: 179.97859153
• SMILES: C1(OCCO1)(CBr)C
• Canonical SMILES: BrCC1(C)OCCO1
• InChI: InChI=1S/C5H9BrO2/c1-5(4-6)7-2-3-8-5/h2-4H2,1H3
• InChIKey: LADSNESNVGBQKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 33278-96-5
• MDL Number: MFCD09034161
• PubChem SID: 160988581
• PubChem CID: 264604

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3299749
• LogD (pH = 7.4): 1.3299749
• Log P: 1.3299749
• Molar Refractivity: 34.1732 cm^3
• Polarizability: 13.542214 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false