methyl 2-bromo-2-(4-nitrophenyl)acetate

• ChemBase ID: 814533
• Molecular Formular: C9H8BrNO4
• Molecular Mass: 274.06812
• Monoisotopic Mass: 272.96366974
• SMILES: O(C(=O)C(c1ccc(cc1)[N+](=O)[O-])Br)C
• Canonical SMILES: COC(=O)C(c1ccc(cc1)[N+](=O)[O-])Br
• InChI: InChI=1S/C9H8BrNO4/c1-15-9(12)8(10)6-2-4-7(5-3-6)11(13)14/h2-5,8H,1H3
• InChIKey: IEEQWVANVDVFFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-2-(4-nitrophenyl)acetate
• IUPAC Traditional name: methyl 2-bromo-2-(4-nitrophenyl)acetate
• Synonyms: methyl 2-bromo-2-(4-nitrophenyl)acetate

Database IDs

• CAS Number: 85259-33-2

CALCULATED PROPERTIES

• Acid pKa: 19.200218
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.521801
• LogD (pH = 7.4): 2.521801
• Log P: 2.521801
• Molar Refractivity: 55.8279 cm^3
• Polarizability: 21.467155 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%