3-bromoquinolin-2-ol

• ChemBase ID: 144274
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: c1ccc2c(c1)cc(c(n2)O)Br
• Canonical SMILES: Brc1cc2ccccc2nc1O
• InChI: InChI=1S/C9H6BrNO/c10-7-5-6-3-1-2-4-8(6)11-9(7)12/h1-5H,(H,11,12)
• InChIKey: AGARPHPERRYPRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromoquinolin-2-ol
• IUPAC Traditional name: 3-bromoquinolin-2-ol
• Synonyms: 3-Bromo-2-hydroxyquinoline; 3-bromo-2-quinolinol

Database IDs

• CAS Number: 939-16-2
• MDL Number: MFCD00234482
• PubChem SID: 162238489
• PubChem CID: 268338

CALCULATED PROPERTIES

• Acid pKa: 10.074936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1905317
• LogD (pH = 7.4): 3.1896398
• Log P: 3.1905453
• Molar Refractivity: 49.8965 cm^3
• Polarizability: 20.272312 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260-265 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C9H6BrNO

DETAILS

Sigma Aldrich - 736651

Packaging
250 mg in glass bottle