4-bromoquinolin-8-ol

• ChemBase ID: 90509
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: n1ccc(c2cccc(c12)O)Br
• Canonical SMILES: Brc1ccnc2c1cccc2O
• InChI: InChI=1S/C9H6BrNO/c10-7-4-5-11-9-6(7)2-1-3-8(9)12/h1-5,12H
• InChIKey: CNBUFEUMIIGYIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromoquinolin-8-ol
• IUPAC Traditional name: 4-bromoquinolin-8-ol
• Synonyms: 4-Bromoquinolin-8-ol; 4-Bromo-8-hydroxyquinoline; 4-Bromoquinolin-8-ol

Database IDs

• CAS Number: 139399-63-6
• MDL Number: MFCD08688609
• PubChem SID: 162077306
• PubChem CID: 384165

CALCULATED PROPERTIES

• Acid pKa: 9.207281
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.589039
• LogD (pH = 7.4): 2.5892467
• Log P: 2.5960877
• Molar Refractivity: 49.583 cm^3
• Polarizability: 20.266811 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Light Sensitive/Store under Argon

Product Information

• Purity: 95+%