2-bromo-4-fluoroaniline hydrochloride

• ChemBase ID: 98256
• Molecular Formular: C6H6BrClFN
• Molecular Mass: 226.4739432
• Monoisotopic Mass: 224.9356171
• SMILES: Nc1c(cc(cc1)F)Br.Cl
• Canonical SMILES: Fc1ccc(c(c1)Br)N.Cl
• InChI: InChI=1S/C6H5BrFN.ClH/c7-5-3-4(8)1-2-6(5)9;/h1-3H,9H2;1H
• InChIKey: NTLUSHRFXLSKIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-fluoroaniline hydrochloride
• IUPAC Traditional name: 2-bromo-4-fluoroaniline hydrochloride
• Synonyms: 2-Bromo-4-fluoroaniline hydrochloride

Database IDs

• MDL Number: MFCD07780633
• PubChem SID: 162084706
• PubChem CID: 44717548

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0551982
• LogD (pH = 7.4): 2.055767
• Log P: 2.0557745
• Molar Refractivity: 38.5976 cm^3
• Polarizability: 14.128248 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic