2-(1-bromoethyl)-2-ethyl-1,3-dioxolane

• ChemBase ID: 64978
• Molecular Formular: C7H13BrO2
• Molecular Mass: 209.08092
• Monoisotopic Mass: 208.00989166
• SMILES: C1COC(O1)(CC)C(C)Br
• Canonical SMILES: CCC1(OCCO1)C(Br)C
• InChI: InChI=1S/C7H13BrO2/c1-3-7(6(2)8)9-4-5-10-7/h6H,3-5H2,1-2H3
• InChIKey: RXEWQZORLAAPAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-bromoethyl)-2-ethyl-1,3-dioxolane
• IUPAC Traditional name: 2-(1-bromoethyl)-2-ethyl-1,3-dioxolane
• Synonyms: 2-(1-Bromoethyl)-2-ethyl-1,3-dioxolane

Database IDs

• CAS Number: 22515-81-7
• MDL Number: MFCD13151995
• PubChem SID: 162030717
• PubChem CID: 12938385

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.383423
• LogD (pH = 7.4): 2.383423
• Log P: 2.383423
• Molar Refractivity: 43.0608 cm^3
• Polarizability: 17.12137 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%