ethyl 2-bromo-4-fluoro-5-nitrobenzoate

• ChemBase ID: 273699
• Molecular Formular: C9H7BrFNO4
• Molecular Mass: 292.0585832
• Monoisotopic Mass: 290.95424793
• SMILES: c1([N+](=O)[O-])cc(c(cc1F)Br)C(=O)OCC
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)OCC)c(cc1F)Br
• InChI: InChI=1S/C9H7BrFNO4/c1-2-16-9(13)5-3-8(12(14)15)7(11)4-6(5)10/h3-4H,2H2,1H3
• InChIKey: ULCUEMGHPKGASH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo-4-fluoro-5-nitrobenzoate
• IUPAC Traditional name: ethyl 2-bromo-4-fluoro-5-nitrobenzoate
• Synonyms: ethyl 2-bromo-4-fluoro-5-nitrobenzoate

Database IDs

• MDL Number: MFCD12172961
• PubChem SID: 164329609
• PubChem CID: 43448993

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1849694
• LogD (pH = 7.4): 3.1849694
• Log P: 3.1849694
• Molar Refractivity: 57.9958 cm^3
• Polarizability: 21.423012 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.649

Product Information

• Purity: 95%