ethyl N-(2-bromo-6-chloro-4-fluorophenyl)carbamate

• ChemBase ID: 812685
• Molecular Formular: C9H8BrClFNO2
• Molecular Mass: 296.5207232
• Monoisotopic Mass: 294.9410964
• SMILES: N(c1c(cc(cc1Cl)F)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)Nc1c(Cl)cc(cc1Br)F
• InChI: InChI=1S/C9H8BrClFNO2/c1-2-15-9(14)13-8-6(10)3-5(12)4-7(8)11/h3-4H,2H2,1H3,(H,13,14)
• InChIKey: PESVVOYOKLRKBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(2-bromo-6-chloro-4-fluorophenyl)carbamate
• IUPAC Traditional name: ethyl N-(2-bromo-6-chloro-4-fluorophenyl)carbamate
• Synonyms: N-ETHOXYCARBONYL-2-BROMO-4-FLUORO-6-CHLORO-ANILINE

CALCULATED PROPERTIES

• Acid pKa: 12.014416
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7025545
• LogD (pH = 7.4): 3.7025445
• Log P: 3.7025545
• Molar Refractivity: 59.9372 cm^3
• Polarizability: 22.484512 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%