3-(5-bromo-1-benzofuran-2-yl)-3-oxopropanenitrile

• ChemBase ID: 43146
• Molecular Formular: C11H6BrNO2
• Molecular Mass: 264.07484
• Monoisotopic Mass: 262.95819044
• SMILES: c1(oc2c(c1)cc(cc2)Br)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1cc2c(o1)ccc(c2)Br
• InChI: InChI=1S/C11H6BrNO2/c12-8-1-2-10-7(5-8)6-11(15-10)9(14)3-4-13/h1-2,5-6H,3H2
• InChIKey: NQWCBYYXSVRBQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromo-1-benzofuran-2-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(5-bromo-1-benzofuran-2-yl)-3-oxopropanenitrile
• Synonyms: 3-(5-Bromo-1-benzofuran-2-yl)-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD12025858
• PubChem SID: 162047909
• PubChem CID: 40148056

CALCULATED PROPERTIES

• Acid pKa: 6.8915544
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3116841
• LogD (pH = 7.4): 1.7045285
• Log P: 2.3289478
• Molar Refractivity: 58.1256 cm^3
• Polarizability: 22.931675 Å^3
• Polar Surface Area: 54.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165 °C; 163-165°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%