4-bromo-2-hydroxybenzonitrile

• ChemBase ID: 92008
• Molecular Formular: C7H4BrNO
• Molecular Mass: 198.01676
• Monoisotopic Mass: 196.94762575
• SMILES: N#Cc1c(cc(cc1)Br)O
• Canonical SMILES: N#Cc1ccc(cc1O)Br
• InChI: InChI=1S/C7H4BrNO/c8-6-2-1-5(4-9)7(10)3-6/h1-3,10H
• InChIKey: PAHSHGVACWNGEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-hydroxybenzonitrile
• IUPAC Traditional name: 4-bromo-2-hydroxybenzonitrile
• Synonyms: 2-hydroxy-4-bromobenzonitrile; 5-Bromo-2-cyanophenol; 4-Bromo-2-hydroxybenzonitrile

Database IDs

• CAS Number: 288067-35-6
• MDL Number: MFCD07780675
• PubChem SID: 162078706
• PubChem CID: 12966961

CALCULATED PROPERTIES

• Acid pKa: 7.43759
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2895825
• LogD (pH = 7.4): 2.0149462
• Log P: 2.2945292
• Molar Refractivity: 41.3833 cm^3
• Polarizability: 15.654715 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160°C

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 95+%; 97%