2-amino-6-bromo-4-fluorophenol

• ChemBase ID: 95015
• Molecular Formular: C6H5BrFNO
• Molecular Mass: 206.0124032
• Monoisotopic Mass: 204.95385401
• SMILES: Oc1c(cc(cc1N)F)Br
• Canonical SMILES: Fc1cc(N)c(c(c1)Br)O
• InChI: InChI=1S/C6H5BrFNO/c7-4-1-3(8)2-5(9)6(4)10/h1-2,10H,9H2
• InChIKey: YPSXHYMXEAXEAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-bromo-4-fluorophenol; 3-chloro-4-nitrophenol
• IUPAC Traditional name: 2-amino-6-bromo-4-fluorophenol; 3-chloro-4-nitrophenol
• Synonyms: 2-Amino-6-bromo-4-fluorophenol; 3-Chloro-4-nitrophenol

Database IDs

• CAS Number: 491-11-2
• MDL Number: MFCD03094183
• PubChem SID: 162081666
• PubChem CID: 2737639

CALCULATED PROPERTIES

• Acid pKa: 8.6596
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7513974
• LogD (pH = 7.4): 1.7290632
• Log P: 1.7522091
• Molar Refractivity: 40.5785 cm^3
• Polarizability: 14.853185 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant