5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxane

• ChemBase ID: 53693
• Molecular Formular: C8H15BrO2
• Molecular Mass: 223.1075
• Monoisotopic Mass: 222.02554172
• SMILES: O1C(OCC(C1)CCBr)(C)C
• Canonical SMILES: BrCCC1COC(OC1)(C)C
• InChI: InChI=1S/C8H15BrO2/c1-8(2)10-5-7(3-4-9)6-11-8/h7H,3-6H2,1-2H3
• InChIKey: QFLUXIUZRCNNHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 97845-58-4
• MDL Number: MFCD06411062
• PubChem SID: 162058456
• PubChem CID: 178988

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.581006
• LogD (pH = 7.4): 1.581006
• Log P: 1.581006
• Molar Refractivity: 48.6066 cm^3
• Polarizability: 18.918251 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT-HARMFUL, MOISTURE SENSITIVE, KEEP COLD
• TSCA Listed: false

Product Information

• Purity: 95%