6-bromo-2-methoxyquinoline

• ChemBase ID: 78157
• Molecular Formular: C10H8BrNO
• Molecular Mass: 238.08062
• Monoisotopic Mass: 236.97892588
• SMILES: n1c(ccc2cc(ccc12)Br)OC
• Canonical SMILES: COc1ccc2c(n1)ccc(c2)Br
• InChI: InChI=1S/C10H8BrNO/c1-13-10-5-2-7-6-8(11)3-4-9(7)12-10/h2-6H,1H3
• InChIKey: KBTKKEMYFUMFSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-methoxyquinoline
• IUPAC Traditional name: 6-bromo-2-methoxyquinoline
• Synonyms: 6-Bromo-2-methoxyquinoline; 6-Bromo-2-methoxyquinoline 95%; 6-溴-2-甲氧基喹啉

Database IDs

• CAS Number: 99455-05-7
• MDL Number: MFCD11847805
• PubChem SID: 162042972
• PubChem CID: 10657538

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3364017
• LogD (pH = 7.4): 3.336439
• Log P: 3.3364394
• Molar Refractivity: 54.3788 cm^3
• Polarizability: 22.156027 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-89°C

Safety Information

• Storage Warning: Irritant/Store under Argon
• 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%