8-bromo-3-methoxyisoquinoline

• ChemBase ID: 144236
• Molecular Formular: C10H8BrNO
• Molecular Mass: 238.08062
• Monoisotopic Mass: 236.97892588
• SMILES: COc1cc2cccc(c2cn1)Br
• Canonical SMILES: COc1ncc2c(c1)cccc2Br
• InChI: InChI=1S/C10H8BrNO/c1-13-10-5-7-3-2-4-9(11)8(7)6-12-10/h2-6H,1H3
• InChIKey: PKOWJHRDTZPIHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-3-methoxyisoquinoline
• IUPAC Traditional name: 8-bromo-3-methoxyisoquinoline
• Synonyms: 8-Bromo-3-methoxyisoquinoline

Database IDs

• CAS Number: 608515-50-0
• MDL Number: MFCD16652269
• PubChem SID: 162238452
• PubChem CID: 52270657

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9503329
• LogD (pH = 7.4): 2.9505858
• Log P: 2.950589
• Molar Refractivity: 54.7508 cm^3
• Polarizability: 22.15452 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-67 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H8BrNO

DETAILS

Sigma Aldrich - 731358

Packaging
1 g in glass bottle