2-bromo-1-(4-chloro-3-nitrophenyl)ethan-1-one

• ChemBase ID: 82288
• Molecular Formular: C8H5BrClNO3
• Molecular Mass: 278.4872
• Monoisotopic Mass: 276.91413271
• SMILES: [N+](=O)(c1c(ccc(c1)C(=O)CBr)Cl)[O-]
• Canonical SMILES: BrCC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C8H5BrClNO3/c9-4-8(12)5-1-2-6(10)7(3-5)11(13)14/h1-3H,4H2
• InChIKey: FXNQTMRPLLNPQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-chloro-3-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-chloro-3-nitrophenyl)ethanone
• Synonyms: 2-Bromo-1-(4-chloro-3-nitrophenyl)ethan-1-one; 4-Chloro-3-nitrophenacyl bromide; 2-bromo-1-(4-chloro-3-nitrophenyl)ethan-1-one; 2-bromo-1-(4-chloro-3-nitrophenyl)ethanone

Database IDs

• CAS Number: 22019-49-4
• MDL Number: MFCD00126400
• PubChem SID: 162069407
• PubChem CID: 2778330

CALCULATED PROPERTIES

• Acid pKa: 15.141261
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7977612
• LogD (pH = 7.4): 2.7977612
• Log P: 2.7977612
• Molar Refractivity: 56.327 cm^3
• Polarizability: 20.899635 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.278

Product Information

• Purity: 95%