3-bromo-2-fluoroaniline

• ChemBase ID: 68855
• Molecular Formular: C6H5BrFN
• Molecular Mass: 190.0130032
• Monoisotopic Mass: 188.95893939
• SMILES: Nc1c(c(ccc1)Br)F
• Canonical SMILES: Fc1c(N)cccc1Br
• InChI: InChI=1S/C6H5BrFN/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2
• InChIKey: HYPQOSVTIONWSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-fluoroaniline
• IUPAC Traditional name: 3-bromo-2-fluoroaniline
• Synonyms: 3-Bromo-2-fluoroaniline 99%; 3-Bromo-2-fluoroaniline

Database IDs

• CAS Number: 58534-95-5
• MDL Number: MFCD09864700
• PubChem SID: 162034585
• PubChem CID: 22341891

CALCULATED PROPERTIES

• Acid pKa: 18.568737
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0557044
• LogD (pH = 7.4): 2.0557735
• Log P: 2.0557745
• Molar Refractivity: 38.5976 cm^3
• Polarizability: 14.131497 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 95+%