1-(5-bromo-2-hydroxy-3-nitrophenyl)propan-1-one

• ChemBase ID: 294589
• Molecular Formular: C9H8BrNO4
• Molecular Mass: 274.06812
• Monoisotopic Mass: 272.96366974
• SMILES: CCC(=O)c1cc(Br)cc([N+](=O)[O-])c1O
• Canonical SMILES: CCC(=O)c1cc(Br)cc(c1O)[N+](=O)[O-]
• InChI: InChI=1S/C9H8BrNO4/c1-2-8(12)6-3-5(10)4-7(9(6)13)11(14)15/h3-4,13H,2H2,1H3
• InChIKey: SZOPMNBEGDCJSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-2-hydroxy-3-nitrophenyl)propan-1-one
• IUPAC Traditional name: 1-(5-bromo-2-hydroxy-3-nitrophenyl)propan-1-one
• Synonyms: 1-(5-Bromo-2-hydroxy-3-nitrophenyl)propan-1-one

Database IDs

• CAS Number: 90725-67-0
• PubChem SID: 180680120
• PubChem CID: 51057969

CALCULATED PROPERTIES

• Acid pKa: 6.9892282
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2729027
• LogD (pH = 7.4): 2.7456346
• Log P: 3.2866006
• Molar Refractivity: 57.0119 cm^3
• Polarizability: 21.4594 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%