5-bromo-3-methoxyquinoline

• ChemBase ID: 298968
• Molecular Formular: C10H8BrNO
• Molecular Mass: 238.08062
• Monoisotopic Mass: 236.97892588
• SMILES: COc1cc2c(cccc2Br)nc1
• Canonical SMILES: COc1cnc2c(c1)c(Br)ccc2
• InChI: InChI=1S/C10H8BrNO/c1-13-7-5-8-9(11)3-2-4-10(8)12-6-7/h2-6H,1H3
• InChIKey: YNVIAXULFXXTLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-methoxyquinoline
• IUPAC Traditional name: 5-bromo-3-methoxyquinoline
• Synonyms: 5-Bromo-3-methoxyquinoline; 5-溴-3-甲氧基喹啉

Database IDs

• CAS Number: 776296-12-9
• MDL Number: MFCD16038652
• PubChem SID: 180684499
• PubChem CID: 58227851

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7399247
• LogD (pH = 7.4): 2.7419558
• Log P: 2.7419817
• Molar Refractivity: 54.0653 cm^3
• Polarizability: 22.157547 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%