3-bromo-7-hydroxynaphthalene-1-carbonitrile

• ChemBase ID: 796248
• Molecular Formular: C11H6BrNO
• Molecular Mass: 248.07544
• Monoisotopic Mass: 246.96327582
• SMILES: c1(cc2c(cc1)cc(cc2C#N)Br)O
• Canonical SMILES: N#Cc1cc(Br)cc2c1cc(O)cc2
• InChI: InChI=1S/C11H6BrNO/c12-9-3-7-1-2-10(14)5-11(7)8(4-9)6-13/h1-5,14H
• InChIKey: RGAMVVJGWSZBFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-7-hydroxynaphthalene-1-carbonitrile
• IUPAC Traditional name: 3-bromo-7-hydroxynaphthalene-1-carbonitrile
• Synonyms: 3-bromo-7-hydroxy-1-naphthonitrile

Database IDs

• CAS Number: 550998-30-6

CALCULATED PROPERTIES

• Acid pKa: 8.544035
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2836163
• LogD (pH = 7.4): 3.2540922
• Log P: 3.284006
• Molar Refractivity: 57.8335 cm^3
• Polarizability: 22.962435 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%