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

• ChemBase ID: 51015
• Molecular Formular: C9H8BrNO4
• Molecular Mass: 274.06812
• Monoisotopic Mass: 272.96366974
• SMILES: [N+](=O)(c1c(cc(C(=O)CBr)cc1)OC)[O-]
• Canonical SMILES: BrCC(=O)c1ccc(c(c1)OC)[N+](=O)[O-]
• InChI: InChI=1S/C9H8BrNO4/c1-15-9-4-6(8(12)5-10)2-3-7(9)11(13)14/h2-4H,5H2,1H3
• InChIKey: FOWMRBOYINCKIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3-methoxy-4-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(3-methoxy-4-nitrophenyl)ethanone
• Synonyms: 2-Bromo-1-(3-methoxy-4-nitrophenyl)-1-ethanone

Database IDs

• CAS Number: 90725-63-6
• MDL Number: MFCD14584834
• PubChem SID: 162055778
• PubChem CID: 17957943

CALCULATED PROPERTIES

• Acid pKa: 14.930895
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0360453
• LogD (pH = 7.4): 2.0360453
• Log P: 2.0360453
• Molar Refractivity: 57.9854 cm^3
• Polarizability: 21.43664 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100 °C; 98-100°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >90%