4-bromo-8-methoxyquinoline

• ChemBase ID: 90321
• Molecular Formular: C10H8BrNO
• Molecular Mass: 238.08062
• Monoisotopic Mass: 236.97892588
• SMILES: n1c2c(c(cc1)Br)cccc2OC
• Canonical SMILES: COc1cccc2c1nccc2Br
• InChI: InChI=1S/C10H8BrNO/c1-13-9-4-2-3-7-8(11)5-6-12-10(7)9/h2-6H,1H3
• InChIKey: ZTCUNVSNCQDTQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-8-methoxyquinoline
• IUPAC Traditional name: 4-bromo-8-methoxyquinoline
• Synonyms: 4-Bromo-8-methoxyquinoline

Database IDs

• CAS Number: 103028-31-5
• MDL Number: MFCD08063209
• PubChem SID: 162077141
• PubChem CID: 15112546

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7419043
• LogD (pH = 7.4): 2.7419808
• Log P: 2.7419817
• Molar Refractivity: 54.0653 cm^3
• Polarizability: 22.16292 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97.2-97.4°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon

Product Information

• Purity: 95+%; 97%