6-bromoquinolin-4-ol

• ChemBase ID: 52833
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: c1(ccc2c(c1)c(ccn2)O)Br
• Canonical SMILES: Brc1ccc2c(c1)c(O)ccn2
• InChI: InChI=1S/C9H6BrNO/c10-6-1-2-8-7(5-6)9(12)3-4-11-8/h1-5H,(H,11,12)
• InChIKey: XKLBNOHKHRAXKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromoquinolin-4-ol
• IUPAC Traditional name: 6-bromoquinolin-4-ol
• Synonyms: 6-Bromoquinolin-4-ol; 6-Bromo-4-quinolinol; 6-Bromo-4-hydroxyquinoline; 6-Bromoquinolin-4-ol; 6-Bromo-4-hydroxyquinoline; 6-溴-4-羟基喹啉

Database IDs

• CAS Number: 145369-94-4
• MDL Number: MFCD00272435
• PubChem SID: 162057596
• PubChem CID: 12403680

CALCULATED PROPERTIES

• Acid pKa: 10.496378
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5959837
• LogD (pH = 7.4): 2.5957448
• Log P: 2.5960877
• Molar Refractivity: 49.583 cm^3
• Polarizability: 20.258095 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; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 96%; 97%; 98%