2-bromo-3-hydroxybenzonitrile

• ChemBase ID: 797729
• Molecular Formular: C7H4BrNO
• Molecular Mass: 198.01676
• Monoisotopic Mass: 196.94762575
• SMILES: c1(c(c(ccc1)O)Br)C#N
• Canonical SMILES: N#Cc1cccc(c1Br)O
• InChI: InChI=1S/C7H4BrNO/c8-7-5(4-9)2-1-3-6(7)10/h1-3,10H
• InChIKey: DGKTUNIJIIPACU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-hydroxybenzonitrile
• IUPAC Traditional name: 2-bromo-3-hydroxybenzonitrile
• Synonyms: 2-Bromo-3-hydroxy-benzonitrile

Database IDs

• CAS Number: 693232-06-3

CALCULATED PROPERTIES

• Acid pKa: 7.082189
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2833927
• LogD (pH = 7.4): 1.8126811
• Log P: 2.2945292
• Molar Refractivity: 41.3833 cm^3
• Polarizability: 15.663813 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%