3-bromo-4-fluoro-2-hydroxybenzonitrile

• ChemBase ID: 97739
• Molecular Formular: C7H3BrFNO
• Molecular Mass: 216.0072232
• Monoisotopic Mass: 214.93820394
• SMILES: N#Cc1c(c(c(cc1)F)Br)O
• Canonical SMILES: N#Cc1ccc(c(c1O)Br)F
• InChI: InChI=1S/C7H3BrFNO/c8-6-5(9)2-1-4(3-10)7(6)11/h1-2,11H
• InChIKey: YURVCKKUYLNAFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-fluoro-2-hydroxybenzonitrile
• IUPAC Traditional name: 3-bromo-4-fluoro-2-hydroxybenzonitrile
• Synonyms: 2-Bromo-6-cyano-3-fluorophenol; 3-Bromo-4-fluoro-2-hydroxybenzonitrile

Database IDs

• PubChem SID: 162105042
• PubChem CID: 53395661

CALCULATED PROPERTIES

• Acid pKa: 5.7949047
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2611241
• LogD (pH = 7.4): 0.9592154
• Log P: 2.4372313
• Molar Refractivity: 41.5997 cm^3
• Polarizability: 15.551092 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic