2-amino-4-bromo-5-fluorophenol

• ChemBase ID: 96986
• Molecular Formular: C6H5BrFNO
• Molecular Mass: 206.0124032
• Monoisotopic Mass: 204.95385401
• SMILES: Oc1c(cc(c(c1)F)Br)N
• Canonical SMILES: Oc1cc(F)c(cc1N)Br
• InChI: InChI=1S/C6H5BrFNO/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H,9H2
• InChIKey: MGQHWQPZDBGSTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-bromo-5-fluorophenol
• IUPAC Traditional name: 2-amino-4-bromo-5-fluorophenol
• Synonyms: 2-Amino-4-bromo-5-fluorophenol

Database IDs

• PubChem SID: 162104949
• PubChem CID: 38372299

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

Safety Information

• Storage Warning: Toxic