(8-bromoquinolin-4-yl)methanol

• ChemBase ID: 52795
• Molecular Formular: C10H8BrNO
• Molecular Mass: 238.08062
• Monoisotopic Mass: 236.97892588
• SMILES: c1cc(c2c(c1)c(ccn2)CO)Br
• Canonical SMILES: OCc1ccnc2c1cccc2Br
• InChI: InChI=1S/C10H8BrNO/c11-9-3-1-2-8-7(6-13)4-5-12-10(8)9/h1-5,13H,6H2
• InChIKey: FIRODXFCQOQZSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8-bromoquinolin-4-yl)methanol
• IUPAC Traditional name: (8-bromoquinolin-4-yl)methanol
• Synonyms: (8-Bromoquinolin-4-yl)methanol

Database IDs

• CAS Number: 1190315-99-1
• MDL Number: MFCD12828255
• PubChem SID: 162057558
• PubChem CID: 46835720

CALCULATED PROPERTIES

• Acid pKa: 15.023775
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1307874
• LogD (pH = 7.4): 2.1322842
• Log P: 2.1323032
• Molar Refractivity: 54.418 cm^3
• Polarizability: 22.103996 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%