8-bromo-2,2-dimethyl-2,4-dihydro-1,3-benzodioxine

• ChemBase ID: 797958
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: c12OC(OCc1cccc2Br)(C)C
• Canonical SMILES: Brc1cccc2c1OC(C)(C)OC2
• InChI: InChI=1S/C10H11BrO2/c1-10(2)12-6-7-4-3-5-8(11)9(7)13-10/h3-5H,6H2,1-2H3
• InChIKey: UOHNNAOIKXQJCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-2,2-dimethyl-2,4-dihydro-1,3-benzodioxine
• IUPAC Traditional name: 8-bromo-2,2-dimethyl-4H-1,3-benzodioxine
• Synonyms: 8-Bromo-2,2-dimethyl-4H-benzo[1,3]dioxine

Database IDs

• CAS Number: 876911-15-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8762755
• LogD (pH = 7.4): 2.8762755
• Log P: 2.8762755
• Molar Refractivity: 54.4157 cm^3
• Polarizability: 21.154718 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%