N-(2-bromo-4-cyanophenyl)acetamide

• ChemBase ID: 89857
• Molecular Formular: C9H7BrN2O
• Molecular Mass: 239.06868
• Monoisotopic Mass: 237.97417485
• SMILES: Brc1c(ccc(c1)C#N)NC(=O)C
• Canonical SMILES: N#Cc1ccc(c(c1)Br)NC(=O)C
• InChI: InChI=1S/C9H7BrN2O/c1-6(13)12-9-3-2-7(5-11)4-8(9)10/h2-4H,1H3,(H,12,13)
• InChIKey: VLAXAYVYYHHRBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromo-4-cyanophenyl)acetamide
• IUPAC Traditional name: N-(2-bromo-4-cyanophenyl)acetamide
• Synonyms: 2'-Bromo-4'-cyanoacetanilide

Database IDs

• MDL Number: MFCD03094675
• PubChem SID: 162076712
• PubChem CID: 2735556

CALCULATED PROPERTIES

• Acid pKa: 12.929968
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8358049
• LogD (pH = 7.4): 1.8358037
• Log P: 1.8358049
• Molar Refractivity: 54.2654 cm^3
• Polarizability: 19.91138 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant