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

• ChemBase ID: 42976
• Molecular Formular: C9H8BrNO4
• Molecular Mass: 274.06812
• Monoisotopic Mass: 272.96366974
• SMILES: [N+](=O)(c1cc(C(=O)CBr)ccc1OC)[O-]
• Canonical SMILES: BrCC(=O)c1ccc(c(c1)[N+](=O)[O-])OC
• InChI: InChI=1S/C9H8BrNO4/c1-15-9-3-2-6(8(12)5-10)4-7(9)11(13)14/h2-4H,5H2,1H3
• InChIKey: CVPDMBUSCIDXCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 65447-49-6
• MDL Number: MFCD06666938
• PubChem SID: 162047739
• PubChem CID: 7353990

CALCULATED PROPERTIES

• Acid pKa: 15.327712
• 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: 21.435846 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96 °C; 94-96°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%