2-bromo-5-chloro-4-fluoroaniline

• ChemBase ID: 99504
• Molecular Formular: C6H4BrClFN
• Molecular Mass: 224.4580632
• Monoisotopic Mass: 222.91996703
• SMILES: Nc1c(cc(c(c1)Cl)F)Br
• Canonical SMILES: Brc1cc(F)c(cc1N)Cl
• InChI: InChI=1S/C6H4BrClFN/c7-3-1-5(9)4(8)2-6(3)10/h1-2H,10H2
• InChIKey: QNKQNJJCNWUOHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-chloro-4-fluoroaniline
• IUPAC Traditional name: 2-bromo-5-chloro-4-fluoroaniline
• Synonyms: 1-Amino-2-bromo-5-chloro-4-fluorobenzene; 2-Bromo-5-chloro-4-fluoroaniline

Database IDs

• CAS Number: 85462-59-5
• PubChem SID: 162085769
• PubChem CID: 11424638

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6596773
• LogD (pH = 7.4): 2.6598172
• Log P: 2.6598191
• Molar Refractivity: 43.4024 cm^3
• Polarizability: 16.154718 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant