2-amino-4-bromo-5-fluorophenol hydrochloride

• ChemBase ID: 288512
• Molecular Formular: C6H6BrClFNO
• Molecular Mass: 242.4733432
• Monoisotopic Mass: 240.93053172
• SMILES: Nc1cc(Br)c(F)cc1O.Cl
• Canonical SMILES: Oc1cc(F)c(cc1N)Br.Cl
• InChI: InChI=1S/C6H5BrFNO.ClH/c7-3-1-5(9)6(10)2-4(3)8;/h1-2,10H,9H2;1H
• InChIKey: CXNQELBTUKLEBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-bromo-5-fluorophenol hydrochloride
• IUPAC Traditional name: 2-amino-4-bromo-5-fluorophenol hydrochloride
• Synonyms: 5-bromo-4-fluoro-2-hydroxyaniline hydrochloride

Database IDs

• CAS Number: 1037298-12-6
• PubChem SID: 180674043
• PubChem CID: 50851129

CALCULATED PROPERTIES

• Acid pKa: 8.80298
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7498783
• LogD (pH = 7.4): 1.7353787
• Log P: 1.7522091
• Molar Refractivity: 40.5785 cm^3
• Polarizability: 14.852738 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%