6-bromo-3-chloro-2,4-difluoroaniline

• ChemBase ID: 99709
• Molecular Formular: C6H3BrClF2N
• Molecular Mass: 242.4485264
• Monoisotopic Mass: 240.91054522
• SMILES: Nc1c(c(c(cc1Br)F)Cl)F
• Canonical SMILES: Fc1cc(Br)c(c(c1Cl)F)N
• InChI: InChI=1S/C6H3BrClF2N/c7-2-1-3(9)4(8)5(10)6(2)11/h1H,11H2
• InChIKey: WSZBCJHYBMSVAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-chloro-2,4-difluoroaniline
• IUPAC Traditional name: 6-bromo-3-chloro-2,4-difluoroaniline
• Synonyms: 6-Bromo-3-chloro-2,4-difluoroaniline 97%

Database IDs

• CAS Number: 201849-12-9
• MDL Number: MFCD00143495
• PubChem SID: 162085966
• PubChem CID: 2773254

CALCULATED PROPERTIES

• Acid pKa: 16.471651
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8025165
• LogD (pH = 7.4): 2.802521
• Log P: 2.802521
• Molar Refractivity: 43.6188 cm^3
• Polarizability: 16.113636 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant