2-bromo-6-hydroxybenzonitrile

• ChemBase ID: 89106
• Molecular Formular: C7H4BrNO
• Molecular Mass: 198.01676
• Monoisotopic Mass: 196.94762575
• SMILES: Brc1c(c(ccc1)O)C#N
• Canonical SMILES: N#Cc1c(O)cccc1Br
• InChI: InChI=1S/C7H4BrNO/c8-6-2-1-3-7(10)5(6)4-9/h1-3,10H
• InChIKey: YCJPUFJBGIVSTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-hydroxybenzonitrile
• IUPAC Traditional name: 2-bromo-6-hydroxybenzonitrile
• Synonyms: 3-Bromo-2-cyanophenol; 2-Bromo-6-hydroxybenzonitrile

Database IDs

• CAS Number: 73289-85-7
• PubChem SID: 162075991
• PubChem CID: 21893708

CALCULATED PROPERTIES

• Acid pKa: 7.5133643
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2903702
• LogD (pH = 7.4): 2.0490322
• Log P: 2.2945292
• Molar Refractivity: 41.3833 cm^3
• Polarizability: 15.658897 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-173°C

Safety Information

• Storage Warning: Toxic/Harmful/Light Sensitive