4-amino-2-bromo-6-chlorophenol

• ChemBase ID: 290343
• Molecular Formular: C6H5BrClNO
• Molecular Mass: 222.467
• Monoisotopic Mass: 220.92430347
• SMILES: Oc1c(Cl)cc(N)cc1Br
• Canonical SMILES: Nc1cc(Cl)c(c(c1)Br)O
• InChI: InChI=1S/C6H5BrClNO/c7-4-1-3(9)2-5(8)6(4)10/h1-2,10H,9H2
• InChIKey: CFMMTSSIIJSWNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-bromo-6-chlorophenol
• IUPAC Traditional name: 4-amino-2-bromo-6-chlorophenol
• Synonyms: 4-Amino-2-bromo-6-chlorophenol

Database IDs

• CAS Number: 1158322-54-3
• PubChem SID: 180675874
• PubChem CID: 20195391

CALCULATED PROPERTIES

• Acid pKa: 7.5220447
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1968122
• LogD (pH = 7.4): 1.9691235
• Log P: 2.2135518
• Molar Refractivity: 45.1669 cm^3
• Polarizability: 16.973341 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%