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

• ChemBase ID: 814603
• Molecular Formular: C10H10BrNO4
• Molecular Mass: 288.0947
• Monoisotopic Mass: 286.97931981
• SMILES: O(C(=O)C(c1ccc(cc1)[N+](=O)[O-])Br)CC
• Canonical SMILES: CCOC(=O)C(c1ccc(cc1)[N+](=O)[O-])Br
• InChI: InChI=1S/C10H10BrNO4/c1-2-16-10(13)9(11)7-3-5-8(6-4-7)12(14)15/h3-6,9H,2H2,1H3
• InChIKey: XQFNCKXRAPCJOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4691-72-9

CALCULATED PROPERTIES

• Acid pKa: 19.20002
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.878609
• LogD (pH = 7.4): 2.878609
• Log P: 2.878609
• Molar Refractivity: 60.5765 cm^3
• Polarizability: 23.261896 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%