4-amino-2-bromo-3-hydroxybenzonitrile

• ChemBase ID: 811908
• Molecular Formular: C7H5BrN2O
• Molecular Mass: 213.0314
• Monoisotopic Mass: 211.95852479
• SMILES: c1(c(c(c(cc1)C#N)Br)O)N
• Canonical SMILES: N#Cc1ccc(c(c1Br)O)N
• InChI: InChI=1S/C7H5BrN2O/c8-6-4(3-9)1-2-5(10)7(6)11/h1-2,11H,10H2
• InChIKey: VGUIJZQPLIBOHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-bromo-3-hydroxybenzonitrile
• IUPAC Traditional name: 4-amino-2-bromo-3-hydroxybenzonitrile
• Synonyms: 3-BROMO-4-CYANO-2-HYDROXY-1-AMINOBENZENE

Database IDs

• CAS Number: 676124-40-6

CALCULATED PROPERTIES

• Acid pKa: 7.861455
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4637042
• LogD (pH = 7.4): 1.3376532
• Log P: 1.4656034
• Molar Refractivity: 46.0837 cm^3
• Polarizability: 16.841808 Å^3
• Polar Surface Area: 70.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%