6-amino-2-bromo-3-fluorophenol

• ChemBase ID: 97734
• Molecular Formular: C6H5BrFNO
• Molecular Mass: 206.0124032
• Monoisotopic Mass: 204.95385401
• SMILES: Oc1c(c(ccc1N)F)Br
• Canonical SMILES: Nc1ccc(c(c1O)Br)F
• InChI: InChI=1S/C6H5BrFNO/c7-5-3(8)1-2-4(9)6(5)10/h1-2,10H,9H2
• InChIKey: UCSNGLLYCWLVAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1257535-00-4
• MDL Number: MFCD18071061
• PubChem SID: 162084297
• PubChem CID: 53395389

CALCULATED PROPERTIES

• Acid pKa: 7.929432
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7478374
• LogD (pH = 7.4): 1.640174
• Log P: 1.7522091
• Molar Refractivity: 40.5785 cm^3
• Polarizability: 14.859438 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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