4-bromo-N-ethyl-2-fluoroaniline hydrochloride

• ChemBase ID: 796099
• Molecular Formular: C8H10BrClFN
• Molecular Mass: 254.5271032
• Monoisotopic Mass: 252.96691723
• SMILES: Cl.N(c1c(cc(cc1)Br)F)CC
• Canonical SMILES: CCNc1ccc(cc1F)Br.Cl
• InChI: InChI=1S/C8H9BrFN.ClH/c1-2-11-8-4-3-6(9)5-7(8)10;/h3-5,11H,2H2,1H3;1H
• InChIKey: HIYCNPLPHMNKJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-ethyl-2-fluoroaniline hydrochloride
• IUPAC Traditional name: 4-bromo-N-ethyl-2-fluoroaniline hydrochloride
• Synonyms: 4-BroMo-N-ethyl-2-fluoroaniline hydrochloride

Database IDs

• CAS Number: 1215206-17-9

CALCULATED PROPERTIES

• Acid pKa: 18.318996
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7119286
• LogD (pH = 7.4): 2.7142568
• Log P: 2.7142866
• Molar Refractivity: 48.8396 cm^3
• Polarizability: 17.711088 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%