2-bromo-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethan-1-one

• ChemBase ID: 101778
• Molecular Formular: C10H8Br2O2
• Molecular Mass: 319.97732
• Monoisotopic Mass: 317.8891035
• SMILES: c1(c2c(cc(c1)Br)CCO2)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1cc(Br)cc2c1OCC2
• InChI: InChI=1S/C10H8Br2O2/c11-5-9(13)8-4-7(12)3-6-1-2-14-10(6)8/h3-4H,1-2,5H2
• InChIKey: NPGVDFRSCHXENE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
• Synonyms: 2-bromo-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone

Database IDs

• CAS Number: 690632-70-3
• MDL Number: MFCD06200889
• PubChem SID: 162087615
• PubChem CID: 2794800

CALCULATED PROPERTIES

• Acid pKa: 14.915885
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9047022
• LogD (pH = 7.4): 2.9047022
• Log P: 2.9047022
• Molar Refractivity: 61.5931 cm^3
• Polarizability: 23.447094 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%