2-amino-4-bromo-6-fluorophenol

• ChemBase ID: 95016
• Molecular Formular: C6H5BrFNO
• Molecular Mass: 206.0124032
• Monoisotopic Mass: 204.95385401
• SMILES: Oc1c(cc(cc1N)Br)F
• Canonical SMILES: Brc1cc(N)c(c(c1)F)O
• InChI: InChI=1S/C6H5BrFNO/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H,9H2
• InChIKey: BXNQDUMAPNIZAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-bromo-6-fluorophenol
• IUPAC Traditional name: 2-amino-4-bromo-6-fluorophenol
• Synonyms: 5-Bromo-3-fluoro-2-hydroxyaniline; 2-Amino-4-bromo-6-fluorophenol

Database IDs

• CAS Number: 182499-89-4
• MDL Number: MFCD03094184
• PubChem SID: 162081667
• PubChem CID: 2737637

CALCULATED PROPERTIES

• Acid pKa: 8.904313
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7513361
• LogD (pH = 7.4): 1.738886
• Log P: 1.7522091
• Molar Refractivity: 40.5785 cm^3
• Polarizability: 14.846893 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/Light Sensitive/Store under Argon

Product Information

• Purity: 98%