2-(3-oxo-3,4-dihydroquinoxalin-2-yl)-2-phenylacetonitrile

• ChemBase ID: 300023
• Molecular Formular: C16H11N3O
• Molecular Mass: 261.27804
• Monoisotopic Mass: 261.09021199
• SMILES: C(#N)C(c1ccccc1)c1c(=O)[nH]c2ccccc2n1
• Canonical SMILES: N#CC(c1nc2ccccc2[nH]c1=O)c1ccccc1
• InChI: InChI=1S/C16H11N3O/c17-10-12(11-6-2-1-3-7-11)15-16(20)19-14-9-5-4-8-13(14)18-15/h1-9,12H,(H,19,20)
• InChIKey: JPISUJFDUFVJAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-3,4-dihydroquinoxalin-2-yl)-2-phenylacetonitrile
• IUPAC Traditional name: 2-(3-oxo-4H-quinoxalin-2-yl)-2-phenylacetonitrile
• Synonyms: 3-(alpha-Cyanobenzyl)-2(1H)-quinoxalinone

Database IDs

• MDL Number: MFCD02672595

CALCULATED PROPERTIES

• Acid pKa: 10.329602
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8559144
• LogD (pH = 7.4): 2.8554149
• Log P: 2.855923
• Molar Refractivity: 78.9475 cm^3
• Polarizability: 28.299469 Å^3
• Polar Surface Area: 65.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501

Product Information

• Purity: 97%