4-bromo-7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran

• ChemBase ID: 43011
• Molecular Formular: C13H13BrO4
• Molecular Mass: 313.14392
• Monoisotopic Mass: 311.9997209
• SMILES: c1(oc2c(c1)c(ccc2OC)Br)C1(OCCO1)C
• Canonical SMILES: COc1ccc(c2c1oc(c2)C1(C)OCCO1)Br
• InChI: InChI=1S/C13H13BrO4/c1-13(16-5-6-17-13)11-7-8-9(14)3-4-10(15-2)12(8)18-11/h3-4,7H,5-6H2,1-2H3
• InChIKey: YJPWNQVYZXOAGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran
• IUPAC Traditional name: 4-bromo-7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran
• Synonyms: 4-Bromo-7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran

Database IDs

• MDL Number: MFCD08056691
• PubChem SID: 162047774
• PubChem CID: 18526067

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8946688
• LogD (pH = 7.4): 2.8946688
• Log P: 2.8946688
• Molar Refractivity: 69.2636 cm^3
• Polarizability: 28.062918 Å^3
• Polar Surface Area: 40.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%