N-(3-bromo-2-nitrophenyl)acetamide

• ChemBase ID: 78057
• Molecular Formular: C8H7BrN2O3
• Molecular Mass: 259.05678
• Monoisotopic Mass: 257.96400409
• SMILES: N(c1c(c(ccc1)Br)[N+](=O)[O-])C(=O)C
• Canonical SMILES: CC(=O)Nc1cccc(c1[N+](=O)[O-])Br
• InChI: InChI=1S/C8H7BrN2O3/c1-5(12)10-7-4-2-3-6(9)8(7)11(13)14/h2-4H,1H3,(H,10,12)
• InChIKey: SSLHIABEJDXTOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-bromo-2-nitrophenyl)acetamide
• IUPAC Traditional name: N-(3-bromo-2-nitrophenyl)acetamide
• Synonyms: N-(3-Bromo-2-nitrophenyl)acetamide; N-(3-Bromo-2-nitrophenyl)acetamide; 2-Acetamido-6-bromonitrobenzene; 3'-Bromo-2'-nitroacetanilide

Database IDs

• CAS Number: 99233-18-8
• PubChem SID: 162042891
• PubChem CID: 46739428

CALCULATED PROPERTIES

• Acid pKa: 11.075852
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9196919
• LogD (pH = 7.4): 1.919606
• Log P: 1.919693
• Molar Refractivity: 54.8643 cm^3
• Polarizability: 20.144272 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%