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

• ChemBase ID: 288618
• Molecular Formular: C10H10BrNO4
• Molecular Mass: 288.0947
• Monoisotopic Mass: 286.97931981
• SMILES: O=C(OCC)Cc1ccc(Br)cc1[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1[N+](=O)[O-])Br
• InChI: InChI=1S/C10H10BrNO4/c1-2-16-10(13)5-7-3-4-8(11)6-9(7)12(14)15/h3-4,6H,2,5H2,1H3
• InChIKey: VZLHDZQLBGMIGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 199328-35-3
• MDL Number: MFCD11977365
• PubChem SID: 180674149
• PubChem CID: 23247724

CALCULATED PROPERTIES

• Acid pKa: 19.311155
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.822433
• LogD (pH = 7.4): 2.822433
• Log P: 2.822433
• Molar Refractivity: 60.8266 cm^3
• Polarizability: 23.343327 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%