2-amino-6-bromo-3-chlorophenol

• ChemBase ID: 90691
• Molecular Formular: C6H5BrClNO
• Molecular Mass: 222.467
• Monoisotopic Mass: 220.92430347
• SMILES: Oc1c(c(ccc1Br)Cl)N
• Canonical SMILES: Clc1ccc(c(c1N)O)Br
• InChI: InChI=1S/C6H5BrClNO/c7-3-1-2-4(8)5(9)6(3)10/h1-2,10H,9H2
• InChIKey: NCBNXOBDCGPHCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-bromo-3-chlorophenol
• IUPAC Traditional name: 2-amino-6-bromo-3-chlorophenol
• Synonyms: 3-Bromo-6-chloro-2-hydroxyaniline; 2-Amino-6-bromo-3-chlorophenol

Database IDs

• PubChem SID: 162104795
• PubChem CID: 71300074

CALCULATED PROPERTIES

• Acid pKa: 8.306653
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2125523
• LogD (pH = 7.4): 2.1630907
• Log P: 2.2135518
• Molar Refractivity: 45.1669 cm^3
• Polarizability: 16.960863 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Keep Cold/Store under Argon