3-(5-bromofuran-2-yl)-3-oxopropanenitrile

• ChemBase ID: 257933
• Molecular Formular: C7H4BrNO2
• Molecular Mass: 214.01616
• Monoisotopic Mass: 212.94254037
• SMILES: c1(oc(cc1)Br)C(=O)CC#N
• Canonical SMILES: Brc1ccc(o1)C(=O)CC#N
• InChI: InChI=1S/C7H4BrNO2/c8-7-2-1-6(11-7)5(10)3-4-9/h1-2H,3H2
• InChIKey: RMAUXNHDKNKARN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromofuran-2-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(5-bromofuran-2-yl)-3-oxopropanenitrile
• Synonyms: 3-(5-bromofuran-2-yl)-3-oxopropanenitrile

Database IDs

• CAS Number: 93277-17-9
• MDL Number: MFCD07785839
• PubChem SID: 164313843
• PubChem CID: 13319359

CALCULATED PROPERTIES

• Acid pKa: 6.87001
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.99230176
• LogD (pH = 7.4): 0.36953416
• Log P: 1.0104254
• Molar Refractivity: 41.5799 cm^3
• Polarizability: 15.775904 Å^3
• Polar Surface Area: 54.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.834

Product Information

• Purity: 95%