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

• ChemBase ID: 290483
• Molecular Formular: C8H7BrN2O3
• Molecular Mass: 259.05678
• Monoisotopic Mass: 257.96400409
• SMILES: CC(=O)Nc1ccc([N+](=O)[O-])cc1Br
• Canonical SMILES: CC(=O)Nc1ccc(cc1Br)[N+](=O)[O-]
• InChI: InChI=1S/C8H7BrN2O3/c1-5(12)10-8-3-2-6(11(13)14)4-7(8)9/h2-4H,1H3,(H,10,12)
• InChIKey: CVRYGNVWNQYYEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromo-4-nitrophenyl)acetamide
• IUPAC Traditional name: N-(2-bromo-4-nitrophenyl)acetamide
• Synonyms: N-(2-Bromo-4-nitrophenyl)acetamide

Database IDs

• CAS Number: 57045-86-0
• PubChem SID: 180676014
• PubChem CID: 11311475

CALCULATED PROPERTIES

• Acid pKa: 12.294915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9196929
• LogD (pH = 7.4): 1.9196877
• Log P: 1.919693
• Molar Refractivity: 54.8643 cm^3
• Polarizability: 20.13982 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%